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CHEMBRIDGE-ZINC04987760

 MMsINC code: MMs00820497
Type: Neutral
Formula: C15H22N2O
SMILES:   O=C(Nc1ccc(cc1)CN1CC(CCC1)C)C
InChI:   InChI=1/C15H22N2O/c1-12-4-3-9-17(10-12)11-14-5-7-15(8-6-14)16-13(2)18/h5-8,12H,3-4,9-11H2,1-2H3,(H,16,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -2.4217  SlogP: 3.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612627  Sterimol/B1: 2.86754  Sterimol/B2: 3.53261  Sterimol/B3: 3.86726
  Sterimol/B4: 4.86222  Sterimol/L: 16.6479 
 
 Surface and Volume Properties
  Accessible surface: 507.851  Positive charged surface: 368.24  Negative charged surface: 139.612  Volume: 261.25
  Hydrophobic surface: 429.025  Hydrophilic surface: 78.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00820498
CHEMBRIDGE-ZINC04987760