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ASINEX-ZINC04685530

 MMsINC code: MMs00359797
Type: Neutral
Formula: C14H23NO
SMILES:   O(C)c1ccc(cc1C)CNC(CC)CC
InChI:   InChI=1/C14H23NO/c1-5-13(6-2)15-10-12-7-8-14(16-4)11(3)9-12/h7-9,13,15H,5-6,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.39419  SlogP: 3.54822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556399  Sterimol/B1: 2.90454  Sterimol/B2: 3.15393  Sterimol/B3: 3.73339
  Sterimol/B4: 6.03021  Sterimol/L: 14.9739 
 
 Surface and Volume Properties
  Accessible surface: 501.96  Positive charged surface: 377.478  Negative charged surface: 124.481  Volume: 254
  Hydrophobic surface: 438.064  Hydrophilic surface: 63.896
 
 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


MMs00359798
ASINEX-ZINC04685530