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ASINEX-ZINC00263333

 MMsINC code: MMs00102353
Type: Neutral
Formula: C13H19NO
SMILES:   O(C)c1cc(ccc1)CNC1CCCC1
InChI:   InChI=1/C13H19NO/c1-15-13-8-4-5-11(9-13)10-14-12-6-2-3-7-12/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.13168  SlogP: 2.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517683  Sterimol/B1: 2.63313  Sterimol/B2: 3.05511  Sterimol/B3: 3.52204
  Sterimol/B4: 5.47723  Sterimol/L: 14.5051 
 
 Surface and Volume Properties
  Accessible surface: 461.859  Positive charged surface: 347.437  Negative charged surface: 114.423  Volume: 225.375
  Hydrophobic surface: 434.903  Hydrophilic surface: 26.956
 
 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


MMs00102354
ASINEX-ZINC00263333