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PUBCHEM-ZINC04663133

 MMsINC code: MMs03149306
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H27N3O2/c24-23(25)19-4-3-17(22-5-1-2-6-22)10-18(19)21-20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,21H,1-2,5-9,11-13H2/t14-,15+,16-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -5.27784  SlogP: 4.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121041  Sterimol/B1: 3.41952  Sterimol/B2: 4.2469  Sterimol/B3: 5.38456
  Sterimol/B4: 6.74192  Sterimol/L: 13.3433 
 
 Surface and Volume Properties
  Accessible surface: 541.419  Positive charged surface: 372.781  Negative charged surface: 168.638  Volume: 327.875
  Hydrophobic surface: 451.603  Hydrophilic surface: 89.816
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.