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CHEMBRIDGE-ZINC02845029

 MMsINC code: MMs00725334
Type: Neutral
Formula: C20H25NO
SMILES:   O(CCCNC1CCCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H25NO/c1-2-7-17(8-3-1)18-11-13-20(14-12-18)22-16-6-15-21-19-9-4-5-10-19/h1-3,7-8,11-14,19,21H,4-6,9-10,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.78627  SlogP: 4.6547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160639  Sterimol/B1: 3.24891  Sterimol/B2: 3.44986  Sterimol/B3: 3.49709
  Sterimol/B4: 5.62877  Sterimol/L: 20.9241 
 
 Surface and Volume Properties
  Accessible surface: 616.696  Positive charged surface: 397.168  Negative charged surface: 208.458  Volume: 320.625
  Hydrophobic surface: 595.924  Hydrophilic surface: 20.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725335
CHEMBRIDGE-ZINC02845029