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PUBCHEM-ZINC04676589

 MMsINC code: MMs03153045
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C(NCCC(C)C)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C15H20N2O/c1-12(2)7-9-16-15(18)11-17-10-8-13-5-3-4-6-14(13)17/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -3.30078  SlogP: 3.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519565  Sterimol/B1: 3.13092  Sterimol/B2: 3.26637  Sterimol/B3: 4.5004
  Sterimol/B4: 4.81766  Sterimol/L: 16.0975 
 
 Surface and Volume Properties
  Accessible surface: 512.778  Positive charged surface: 337.241  Negative charged surface: 170.629  Volume: 261.875
  Hydrophobic surface: 416.343  Hydrophilic surface: 96.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.