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ASINEX-ZINC04128449

 MMsINC code: MMs00306616
Type: Neutral
Formula: C15H23NO
SMILES:   OC1(CC(N(CC1C)C)C)Cc1ccccc1
InChI:   InChI=1/C15H23NO/c1-12-11-16(3)13(2)9-15(12,17)10-14-7-5-4-6-8-14/h4-8,12-13,17H,9-11H2,1-3H3/t12-,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.19662  SlogP: 2.32027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130461  Sterimol/B1: 2.03586  Sterimol/B2: 3.39958  Sterimol/B3: 3.46679
  Sterimol/B4: 7.74287  Sterimol/L: 13.1658 
 
 Surface and Volume Properties
  Accessible surface: 464.007  Positive charged surface: 334.028  Negative charged surface: 129.979  Volume: 255
  Hydrophobic surface: 404.66  Hydrophilic surface: 59.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00306617
ASINEX-ZINC04128449