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CHEMBRIDGE-ZINC03879853

 MMsINC code: MMs00756250
Type: Neutral
Formula: C19H24N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)Cc2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C19H24N4O2/c1-20(2)17-5-3-16(4-6-17)15-21-11-13-22(14-12-21)18-7-9-19(10-8-18)23(24)25/h3-10H,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.84456  SlogP: 3.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761314  Sterimol/B1: 2.77042  Sterimol/B2: 3.20465  Sterimol/B3: 4.58951
  Sterimol/B4: 6.89686  Sterimol/L: 18.5935 
 
 Surface and Volume Properties
  Accessible surface: 607.803  Positive charged surface: 415.135  Negative charged surface: 192.668  Volume: 337.125
  Hydrophobic surface: 508.42  Hydrophilic surface: 99.383
 
 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


MMs00756251
CHEMBRIDGE-ZINC03879853