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CHEMBRIDGE-ZINC05017101

 MMsINC code: MMs00827349
Type: Neutral
Formula: C20H25NO2
SMILES:   O=C1CC(CC(=O)C1\C=N\C1CCCCCC1)c1ccccc1
InChI:   InChI=1/C20H25NO2/c22-19-12-16(15-8-4-3-5-9-15)13-20(23)18(19)14-21-17-10-6-1-2-7-11-17/h3-5,8-9,14,16-18H,1-2,6-7,10-13H2/b21-14+/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.74001  SlogP: 4.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899184  Sterimol/B1: 2.72029  Sterimol/B2: 3.87501  Sterimol/B3: 4.20881
  Sterimol/B4: 7.03754  Sterimol/L: 16.6505 
 
 Surface and Volume Properties
  Accessible surface: 586.974  Positive charged surface: 367.745  Negative charged surface: 219.229  Volume: 321
  Hydrophobic surface: 496.704  Hydrophilic surface: 90.27
 
 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


MMs00827350
CHEMBRIDGE-ZINC05017101