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CHEMBRIDGE-ZINC02138687

 MMsINC code: MMs00702999
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)C(C)C
InChI:   InChI=1/C15H20N2O2/c1-10(2)15(18)16-7-6-11-9-17-14-8-12(19-3)4-5-13(11)14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.34366  SlogP: 2.49117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051711  Sterimol/B1: 2.3142  Sterimol/B2: 3.08129  Sterimol/B3: 4.48788
  Sterimol/B4: 6.67073  Sterimol/L: 16.5338 
 
 Surface and Volume Properties
  Accessible surface: 527.695  Positive charged surface: 373.232  Negative charged surface: 150.457  Volume: 265.5
  Hydrophobic surface: 393.185  Hydrophilic surface: 134.51
 
 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: no related molecules available.