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


NCID-ZINC04973039

 MMsINC code: MMs02421927
Type: Ionized
Formula: C23H32N7O5+
SMILES:   O1C(CO)C(N(C(=O)C([NH3+])Cc2ccc(OC)cc2)C)C(O)C1n1c2ncnc(N(C)
C)c2nc1
InChI:   InChI=1/C23H31N7O5/c1-28(2)20-17-21(26-11-25-20)30(12-27-17)23-19(32)18(16(10-31)35-23)29(3)22(33)15(24)9-13-5-7-14(34-4)8-6-13/h5-8,11-12,15-16,18-19,23,31-32H,9-10,24H2,1-4H3/p+1/t15-,16+,18-,19+,23-/m1/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)=121.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.553 g/mol  logS: -2.98505  SlogP: -1.07283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429867  Sterimol/B1: 2.46812  Sterimol/B2: 3.59045  Sterimol/B3: 4.52718
  Sterimol/B4: 8.77799  Sterimol/L: 23.9562 
 
 Surface and Volume Properties
  Accessible surface: 768.94  Positive charged surface: 624.358  Negative charged surface: 144.582  Volume: 458.125
  Hydrophobic surface: 557.591  Hydrophilic surface: 211.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02421926
NCID-ZINC04973039