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PUBCHEM-ZINC02017265

 MMsINC code: MMs02853088
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C)c1cc2c3c(n(c2cc1)CCN(C)C)C(=O)CCC3
InChI:   InChI=1/C17H22N2O2/c1-18(2)9-10-19-15-8-7-12(21-3)11-14(15)13-5-4-6-16(20)17(13)19/h7-8,11H,4-6,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.24245  SlogP: 2.99687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769064  Sterimol/B1: 2.35035  Sterimol/B2: 2.86457  Sterimol/B3: 4.07654
  Sterimol/B4: 9.05382  Sterimol/L: 14.4179 
 
 Surface and Volume Properties
  Accessible surface: 532.995  Positive charged surface: 417.147  Negative charged surface: 110.095  Volume: 292
  Hydrophobic surface: 486.54  Hydrophilic surface: 46.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02853089
PUBCHEM-ZINC02017265