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ASINEX-ZINC04743787

 MMsINC code: MMs00368897
Type: Neutral
Formula: C16H23ClN2O
SMILES:   Clc1ccc(NC(=O)CCN2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C16H23ClN2O/c1-12-9-13(2)11-19(10-12)8-7-16(20)18-15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,18,20)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.826 g/mol  logS: -3.25876  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466932  Sterimol/B1: 2.20683  Sterimol/B2: 2.82881  Sterimol/B3: 3.71026
  Sterimol/B4: 6.56058  Sterimol/L: 17.6588 
 
 Surface and Volume Properties
  Accessible surface: 560.887  Positive charged surface: 360.855  Negative charged surface: 200.032  Volume: 294.75
  Hydrophobic surface: 478.992  Hydrophilic surface: 81.895
 
 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


MMs00368898
ASINEX-ZINC04743787