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


NCID-ZINC06017848

 MMsINC code: MMs02517245
Type: Neutral
Formula: C23H25N3O5
SMILES:   O1C2C34C5(C6C(C2(OC)C=C5)C(=O)NNC6=O)C(N(CC3)C)Cc2c4c1c(OC)c
c2
InChI:   InChI=1/C23H25N3O5/c1-26-9-8-22-14-11-4-5-12(29-2)17(14)31-20(22)23(30-3)7-6-21(22,13(26)10-11)15-16(23)19(28)25-24-18(15)27/h4-7,13,15-16,20H,8-10H2,1-3H3,(H,24,27)(H,25,28)/t13-,15+,16+,20+,21+,22+,23-/m0/s1

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)=279.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -2.54704  SlogP: 0.30257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182865  Sterimol/B1: 1.969  Sterimol/B2: 3.65622  Sterimol/B3: 4.64226
  Sterimol/B4: 10.5714  Sterimol/L: 14.3043 
 
 Surface and Volume Properties
  Accessible surface: 580.705  Positive charged surface: 435.169  Negative charged surface: 145.536  Volume: 370.375
  Hydrophobic surface: 407.941  Hydrophilic surface: 172.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.