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PUBCHEM-ZINC02769347

 MMsINC code: MMs02920990
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(CCC)c1ccccc1\C=C(/C(=O)NC1CCCC1)\C#N
InChI:   InChI=1/C18H22N2O2/c1-2-11-22-17-10-6-3-7-14(17)12-15(13-19)18(21)20-16-8-4-5-9-16/h3,6-7,10,12,16H,2,4-5,8-9,11H2,1H3,(H,20,21)/b15-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.95907  SlogP: 3.44118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776043  Sterimol/B1: 2.80274  Sterimol/B2: 3.89704  Sterimol/B3: 5.6864
  Sterimol/B4: 6.71307  Sterimol/L: 16.7738 
 
 Surface and Volume Properties
  Accessible surface: 583.964  Positive charged surface: 399.772  Negative charged surface: 184.192  Volume: 310.375
  Hydrophobic surface: 470.514  Hydrophilic surface: 113.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.