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CHEMBRIDGE-ZINC02902049

 MMsINC code: MMs00739335
Type: Neutral
Formula: C17H29NO
SMILES:   O(CCCCCNCCCC)c1ccc(cc1)CC
InChI:   InChI=1/C17H29NO/c1-3-5-13-18-14-7-6-8-15-19-17-11-9-16(4-2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -3.84085  SlogP: 4.18777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139115  Sterimol/B1: 2.80854  Sterimol/B2: 2.87587  Sterimol/B3: 3.42842
  Sterimol/B4: 4.33031  Sterimol/L: 22.8356 
 
 Surface and Volume Properties
  Accessible surface: 624.272  Positive charged surface: 476.638  Negative charged surface: 147.635  Volume: 305.5
  Hydrophobic surface: 553.037  Hydrophilic surface: 71.235
 
 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


MMs00739336
CHEMBRIDGE-ZINC02902049