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CHEMBRIDGE-ZINC04846217

 MMsINC code: MMs00802888
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCN(CC1)c1cc(N2CCN(CC2)c2ccccc2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C20H24N4O3/c25-24(26)19-7-6-18(16-20(19)23-12-14-27-15-13-23)22-10-8-21(9-11-22)17-4-2-1-3-5-17/h1-7,16H,8-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=293.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -4.192  SlogP: 2.758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565967  Sterimol/B1: 3.54961  Sterimol/B2: 3.63105  Sterimol/B3: 3.78318
  Sterimol/B4: 6.49266  Sterimol/L: 17.5658 
 
 Surface and Volume Properties
  Accessible surface: 610.541  Positive charged surface: 411.766  Negative charged surface: 198.775  Volume: 346.75
  Hydrophobic surface: 496.391  Hydrophilic surface: 114.15
 
 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: no related molecules available.