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CHEMBRIDGE-ZINC04845291

 MMsINC code: MMs00801650
Type: Neutral
Formula: C21H25NO2
SMILES:   O(CCN1CCC(CC1)C)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-17-11-13-22(14-12-17)15-16-24-20-9-7-19(8-10-20)21(23)18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.67533  SlogP: 4.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482993  Sterimol/B1: 2.20138  Sterimol/B2: 3.12032  Sterimol/B3: 4.5767
  Sterimol/B4: 7.30247  Sterimol/L: 18.4429 
 
 Surface and Volume Properties
  Accessible surface: 622.194  Positive charged surface: 423.247  Negative charged surface: 198.946  Volume: 337.125
  Hydrophobic surface: 559.472  Hydrophilic surface: 62.722
 
 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


MMs00801651
CHEMBRIDGE-ZINC04845291