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COMGENEX-ZINC06834291

 MMsINC code: MMs01213431
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C(NCc1ccccc1)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O3/c28-24(26-15-17-7-2-1-3-8-17)14-21(18-9-6-10-19(13-18)27(29)30)22-16-25-23-12-5-4-11-20(22)23/h1-13,16,21,25H,14-15H2,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.96489  SlogP: 5.1809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129948  Sterimol/B1: 3.46406  Sterimol/B2: 3.84688  Sterimol/B3: 5.19193
  Sterimol/B4: 9.2435  Sterimol/L: 17.8005 
 
 Surface and Volume Properties
  Accessible surface: 687.914  Positive charged surface: 356.57  Negative charged surface: 326.704  Volume: 378.625
  Hydrophobic surface: 527.987  Hydrophilic surface: 159.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.