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CHEMBRIDGE-ZINC04676412

 MMsINC code: MMs00776009
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C23H23N3O2/c27-26(28)22-13-11-21(12-14-22)24-15-17-25(18-16-24)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -5.68505  SlogP: 4.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879061  Sterimol/B1: 2.34688  Sterimol/B2: 3.21343  Sterimol/B3: 4.5831
  Sterimol/B4: 9.34508  Sterimol/L: 16.6637 
 
 Surface and Volume Properties
  Accessible surface: 629.444  Positive charged surface: 348.938  Negative charged surface: 280.506  Volume: 366.625
  Hydrophobic surface: 538.146  Hydrophilic surface: 91.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00776010
CHEMBRIDGE-ZINC04676412