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CHEMBRIDGE-ZINC04687546

 MMsINC code: MMs00776844
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C(N1CCN(CC1)c1cc(NC(C)c2ccccc2)c([N+](=O)[O-])cc1)CCC
InChI:   InChI=1/C22H28N4O3/c1-3-7-22(27)25-14-12-24(13-15-25)19-10-11-21(26(28)29)20(16-19)23-17(2)18-8-5-4-6-9-18/h4-6,8-11,16-17,23H,3,7,12-15H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.93386  SlogP: 4.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571777  Sterimol/B1: 3.27969  Sterimol/B2: 3.39389  Sterimol/B3: 5.18515
  Sterimol/B4: 8.75282  Sterimol/L: 18.9093 
 
 Surface and Volume Properties
  Accessible surface: 690.579  Positive charged surface: 436.583  Negative charged surface: 253.996  Volume: 387.75
  Hydrophobic surface: 533.662  Hydrophilic surface: 156.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.