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COMGENEX-ZINC06735764

 MMsINC code: MMs01197919
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C(NC(CC)C)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O3/c1-3-14(2)23-21(25)12-18(15-7-6-8-16(11-15)24(26)27)19-13-22-20-10-5-4-9-17(19)20/h4-11,13-14,18,22H,3,12H2,1-2H3,(H,23,25)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.05318  SlogP: 4.5128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198849  Sterimol/B1: 2.79127  Sterimol/B2: 4.17809  Sterimol/B3: 6.51136
  Sterimol/B4: 7.84045  Sterimol/L: 15.8754 
 
 Surface and Volume Properties
  Accessible surface: 641.006  Positive charged surface: 358.352  Negative charged surface: 278.306  Volume: 355.5
  Hydrophobic surface: 453.596  Hydrophilic surface: 187.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.