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CHEMBRIDGE-ZINC04842132

 MMsINC code: MMs00799406
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(CC=C)c1ccc(cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C15H20N2O2/c1-3-12-19-14-6-4-13(5-7-14)15(18)17-10-8-16(2)9-11-17/h3-7H,1,8-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.01836  SlogP: 1.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556021  Sterimol/B1: 2.54271  Sterimol/B2: 2.64804  Sterimol/B3: 4.23502
  Sterimol/B4: 6.46758  Sterimol/L: 17.1682 
 
 Surface and Volume Properties
  Accessible surface: 521.532  Positive charged surface: 378.827  Negative charged surface: 142.704  Volume: 266.875
  Hydrophobic surface: 418.081  Hydrophilic surface: 103.451
 
 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


MMs00799407
CHEMBRIDGE-ZINC04842132