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PUBCHEM-ZINC03622934

 MMsINC code: MMs03024861
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C(=O)CCCC)c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C15H20N2O2/c1-2-3-4-15(18)19-12-5-6-14-13(9-12)11(7-8-16)10-17-14/h5-6,9-10,17H,2-4,7-8,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.9869  SlogP: 2.76467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486584  Sterimol/B1: 2.12967  Sterimol/B2: 4.0349  Sterimol/B3: 4.66506
  Sterimol/B4: 6.42952  Sterimol/L: 16.0419 
 
 Surface and Volume Properties
  Accessible surface: 546.418  Positive charged surface: 387.753  Negative charged surface: 153.536  Volume: 269.625
  Hydrophobic surface: 373.654  Hydrophilic surface: 172.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03024862
PUBCHEM-ZINC03622934