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PUBCHEM-ZINC06070578

 MMsINC code: MMs03523431
Type: Neutral
Formula: C15H22N2O2
SMILES:   O1CCN(CC1)CC(=O)NCc1ccc(cc1C)C
InChI:   InChI=1/C15H22N2O2/c1-12-3-4-14(13(2)9-12)10-16-15(18)11-17-5-7-19-8-6-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.66822  SlogP: 1.51824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596098  Sterimol/B1: 2.75284  Sterimol/B2: 3.16003  Sterimol/B3: 4.34809
  Sterimol/B4: 4.92243  Sterimol/L: 16.6871 
 
 Surface and Volume Properties
  Accessible surface: 530.862  Positive charged surface: 397.355  Negative charged surface: 133.507  Volume: 271.125
  Hydrophobic surface: 473.29  Hydrophilic surface: 57.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03523432
PUBCHEM-ZINC06070578