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ENAMINE-ZINC04872003

 MMsINC code: MMs01561380
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1
InChI:   InChI=1/C23H26N4O3/c28-23(24-12-11-18-16-25-20-8-4-3-7-19(18)20)17-9-10-21(22(15-17)27(29)30)26-13-5-1-2-6-14-26/h3-4,7-10,15-16,25H,1-2,5-6,11-14H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -5.32384  SlogP: 4.42897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480544  Sterimol/B1: 2.55467  Sterimol/B2: 3.50218  Sterimol/B3: 5.58087
  Sterimol/B4: 6.8012  Sterimol/L: 21.1519 
 
 Surface and Volume Properties
  Accessible surface: 687.707  Positive charged surface: 424.973  Negative charged surface: 258.014  Volume: 390.375
  Hydrophobic surface: 529.82  Hydrophilic surface: 157.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.