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NIH-ZINC04399989

 MMsINC code: MMs02535337
Type: Neutral
Formula: C16H22N2O2
SMILES:   OC1(CCN(CC1)CC(=O)NCC=C)c1ccccc1
InChI:   InChI=1/C16H22N2O2/c1-2-10-17-15(19)13-18-11-8-16(20,9-12-18)14-6-4-3-5-7-14/h2-7,20H,1,8-13H2,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.27497  SlogP: 1.5837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072396  Sterimol/B1: 2.49862  Sterimol/B2: 3.38074  Sterimol/B3: 3.69273
  Sterimol/B4: 4.95036  Sterimol/L: 18.4899 
 
 Surface and Volume Properties
  Accessible surface: 542.83  Positive charged surface: 366.887  Negative charged surface: 175.943  Volume: 282
  Hydrophobic surface: 411.31  Hydrophilic surface: 131.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02535338
NIH-ZINC04399989