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NCID-ZINC01565786

 MMsINC code: MMs02227264
Type: Neutral
Formula: C24H21N3O
SMILES:   [O-][n+]1nc(c(-c2ccccc2)c(N(C)C)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H21N3O/c1-26(2)24-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)25-27(28)23(24)20-16-10-5-11-17-20/h3-17H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.452 g/mol  logS: -7.597  SlogP: 4.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105361  Sterimol/B1: 2.4795  Sterimol/B2: 3.39691  Sterimol/B3: 4.79007
  Sterimol/B4: 7.60039  Sterimol/L: 16.1484 
 
 Surface and Volume Properties
  Accessible surface: 598.134  Positive charged surface: 361.463  Negative charged surface: 232.668  Volume: 365
  Hydrophobic surface: 545.843  Hydrophilic surface: 52.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.