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PUBCHEM-ZINC04687597

 MMsINC code: MMs03156470
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C20H27N3O2/c24-23(25)19-4-3-17(22-5-1-2-6-22)12-18(19)21-20-15-8-13-7-14(10-15)11-16(20)9-13/h3-4,12-16,20-21H,1-2,5-11H2/t13-,14+,15-,16+,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -5.1524  SlogP: 4.4316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966874  Sterimol/B1: 3.53268  Sterimol/B2: 4.31295  Sterimol/B3: 4.91937
  Sterimol/B4: 6.68535  Sterimol/L: 14.6098 
 
 Surface and Volume Properties
  Accessible surface: 560.589  Positive charged surface: 390.529  Negative charged surface: 170.06  Volume: 332.375
  Hydrophobic surface: 474.042  Hydrophilic surface: 86.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.