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PUBCHEM-ZINC02017298

 MMsINC code: MMs02853113
Type: Neutral
Formula: C16H24N2O
SMILES:   O(C)c1cc2c([nH]cc2CC(CNC(C)C)C)cc1
InChI:   InChI=1/C16H24N2O/c1-11(2)17-9-12(3)7-13-10-18-16-6-5-14(19-4)8-15(13)16/h5-6,8,10-12,17-18H,7,9H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.58509  SlogP: 3.35307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509313  Sterimol/B1: 3.2093  Sterimol/B2: 3.42814  Sterimol/B3: 5.16315
  Sterimol/B4: 5.51209  Sterimol/L: 15.4812 
 
 Surface and Volume Properties
  Accessible surface: 544.318  Positive charged surface: 392.808  Negative charged surface: 147.227  Volume: 284
  Hydrophobic surface: 423.723  Hydrophilic surface: 120.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02853114
PUBCHEM-ZINC02017298