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CHEMBRIDGE-ZINC04987757

 MMsINC code: MMs00820495
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6825 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: 0.0654228  Sterimol/B1: 2.79243  Sterimol/B2: 2.83664  Sterimol/B3: 4.22963
  Sterimol/B4: 5.20186  Sterimol/L: 16.5596 
 
 Surface and Volume Properties
  Accessible surface: 505.758  Positive charged surface: 365.754  Negative charged surface: 140.003  Volume: 262.5
  Hydrophobic surface: 427.371  Hydrophilic surface: 78.387
 
 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


MMs00820496
CHEMBRIDGE-ZINC04987757