logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06005554

 MMsINC code: MMs02515879
Type: Ionized
Formula: C33H28N5O5+
SMILES:   O=C1N(CC[NH2+]CCCNC(=O)c2cc(nc3c2cccc3)-c2ccccc2)C(=O)c2c3c1
cc([N+](=O)[O-])cc3ccc2
InChI:   InChI=1/C33H27N5O5/c39-31(26-20-29(21-8-2-1-3-9-21)36-28-13-5-4-11-24(26)28)35-15-7-14-34-16-17-37-32(40)25-12-6-10-22-18-23(38(42)43)19-27(30(22)25)33(37)41/h1-6,8-13,18-20,34H,7,14-17H2,(H,35,39)/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=113.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.617 g/mol  logS: -9.47135  SlogP: 3.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418581  Sterimol/B1: 2.46042  Sterimol/B2: 4.61921  Sterimol/B3: 5.85807
  Sterimol/B4: 11.3897  Sterimol/L: 25.7686 
 
 Surface and Volume Properties
  Accessible surface: 923.884  Positive charged surface: 506.427  Negative charged surface: 397.387  Volume: 535.75
  Hydrophobic surface: 688.225  Hydrophilic surface: 235.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02515878
NCID-ZINC06005554