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CHEMBRIDGE-ZINC04845183

 MMsINC code: MMs00801514
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCN1CCC(CC1)C)c1ccccc1-c1ccccc1
InChI:   InChI=1/C20H25NO/c1-17-11-13-21(14-12-17)15-16-22-20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -5.0289  SlogP: 4.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151144  Sterimol/B1: 2.22039  Sterimol/B2: 5.45322  Sterimol/B3: 5.76209
  Sterimol/B4: 6.20353  Sterimol/L: 13.9963 
 
 Surface and Volume Properties
  Accessible surface: 562.497  Positive charged surface: 385.585  Negative charged surface: 173.424  Volume: 321.75
  Hydrophobic surface: 540.294  Hydrophilic surface: 22.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00801515
CHEMBRIDGE-ZINC04845183