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PUBCHEM-ZINC02166712

 MMsINC code: MMs02879088
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C(=O)CN(Cc1ccccc1)CCCC#N)CC
InChI:   InChI=1/C15H20N2O2/c1-2-19-15(18)13-17(11-7-6-10-16)12-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.45277  SlogP: 2.62188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13541  Sterimol/B1: 3.43669  Sterimol/B2: 3.87218  Sterimol/B3: 4.6741
  Sterimol/B4: 9.01281  Sterimol/L: 13.2366 
 
 Surface and Volume Properties
  Accessible surface: 546.357  Positive charged surface: 368.796  Negative charged surface: 177.561  Volume: 273.5
  Hydrophobic surface: 403.163  Hydrophilic surface: 143.194
 
 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


MMs02879089
PUBCHEM-ZINC02166712