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CHEMBRIDGE-ZINC02902184

 MMsINC code: MMs00739379
Type: Neutral
Formula: C17H23NO
SMILES:   O(CCCNCCCC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H23NO/c1-2-3-11-18-12-6-13-19-17-10-9-15-7-4-5-8-16(15)14-17/h4-5,7-10,14,18H,2-3,6,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.377 g/mol  logS: -4.32605  SlogP: 3.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00969692  Sterimol/B1: 2.38767  Sterimol/B2: 2.40952  Sterimol/B3: 3.80673
  Sterimol/B4: 4.3741  Sterimol/L: 20.773 
 
 Surface and Volume Properties
  Accessible surface: 571.483  Positive charged surface: 395.027  Negative charged surface: 165.064  Volume: 285.625
  Hydrophobic surface: 523.268  Hydrophilic surface: 48.215
 
 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


MMs00739380
CHEMBRIDGE-ZINC02902184