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ASINEX-ZINC00221439

 MMsINC code: MMs00093857
Type: Neutral
Formula: C15H23NO
SMILES:   O1CCCC1CNC(CCc1ccccc1)C
InChI:   InChI=1/C15H23NO/c1-13(16-12-15-8-5-11-17-15)9-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.41085  SlogP: 2.77627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744806  Sterimol/B1: 2.34077  Sterimol/B2: 2.50256  Sterimol/B3: 4.52714
  Sterimol/B4: 6.78883  Sterimol/L: 16.1804 
 
 Surface and Volume Properties
  Accessible surface: 522.526  Positive charged surface: 378.68  Negative charged surface: 143.846  Volume: 262.25
  Hydrophobic surface: 483.317  Hydrophilic surface: 39.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00093858
ASINEX-ZINC00221439