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COMGENEX-ZINC06734830

 MMsINC code: MMs01197374
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C(NCCCC)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O3/c1-2-3-11-22-21(25)13-18(15-7-6-8-16(12-15)24(26)27)19-14-23-20-10-5-4-9-17(19)20/h4-10,12,14,18,23H,2-3,11,13H2,1H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.24119  SlogP: 4.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123264  Sterimol/B1: 3.12531  Sterimol/B2: 4.15397  Sterimol/B3: 4.78104
  Sterimol/B4: 9.08114  Sterimol/L: 18.0886 
 
 Surface and Volume Properties
  Accessible surface: 654.739  Positive charged surface: 383.076  Negative charged surface: 266.912  Volume: 356.25
  Hydrophobic surface: 472.884  Hydrophilic surface: 181.855
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.