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CHEMBRIDGE-ZINC04675093

 MMsINC code: MMs00775911
Type: Neutral
Formula: C20H28N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C20H28N4O2/c25-24(26)19-2-1-17(23-5-3-21-4-6-23)12-18(19)22-20-15-8-13-7-14(10-15)11-16(20)9-13/h1-2,12-16,20-22H,3-11H2/t13-,14+,15-,16+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -4.5158  SlogP: 3.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875116  Sterimol/B1: 3.91114  Sterimol/B2: 3.95565  Sterimol/B3: 4.76116
  Sterimol/B4: 6.71435  Sterimol/L: 15.2949 
 
 Surface and Volume Properties
  Accessible surface: 586.224  Positive charged surface: 431.356  Negative charged surface: 154.868  Volume: 341
  Hydrophobic surface: 469.935  Hydrophilic surface: 116.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00775912
CHEMBRIDGE-ZINC04675093