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CHEMBRIDGE-ZINC04127540

 MMsINC code: MMs00762541
Type: Neutral
Formula: C17H25NO
SMILES:   Oc1ccc(cc1)CC1(N2CCCC2)CCCCC1
InChI:   InChI=1/C17H25NO/c19-16-8-6-15(7-9-16)14-17(10-2-1-3-11-17)18-12-4-5-13-18/h6-9,19H,1-5,10-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.393 g/mol  logS: -2.97937  SlogP: 3.73337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208866  Sterimol/B1: 3.04626  Sterimol/B2: 3.28029  Sterimol/B3: 3.97713
  Sterimol/B4: 7.43593  Sterimol/L: 11.9728 
 
 Surface and Volume Properties
  Accessible surface: 456.53  Positive charged surface: 336.516  Negative charged surface: 120.014  Volume: 270.75
  Hydrophobic surface: 403.01  Hydrophilic surface: 53.52
 
 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


MMs00762542
CHEMBRIDGE-ZINC04127540