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NIH-ZINC00452830

 MMsINC code: MMs02521671
Type: Neutral
Formula: C16H23ClN2O
SMILES:   Clc1cc(NC(=O)CCN2CC(CC(C2)C)C)ccc1
InChI:   InChI=1/C16H23ClN2O/c1-12-8-13(2)11-19(10-12)7-6-16(20)18-15-5-3-4-14(17)9-15/h3-5,9,12-13H,6-8,10-11H2,1-2H3,(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)=49.7869 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: 0.0469845  Sterimol/B1: 2.25919  Sterimol/B2: 3.26928  Sterimol/B3: 3.70972
  Sterimol/B4: 6.12397  Sterimol/L: 17.5382 
 
 Surface and Volume Properties
  Accessible surface: 556.493  Positive charged surface: 358.79  Negative charged surface: 197.703  Volume: 295.625
  Hydrophobic surface: 473.669  Hydrophilic surface: 82.824
 
 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


MMs02521672
NIH-ZINC00452830