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AURORAFEINCHEMIE-ZINC00122765

 MMsINC code: MMs00445884
Type: Tautomer
Formula: C10H14ClN
SMILES:   Clc1ccc(cc1)CC(N)(C)C
InChI:   InChI=1/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.682 g/mol  logS: -2.49998  SlogP: 2.61977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167074  Sterimol/B1: 2.33084  Sterimol/B2: 2.52478  Sterimol/B3: 4.20835
  Sterimol/B4: 4.85233  Sterimol/L: 12.0641 
 
 Surface and Volume Properties
  Accessible surface: 378.65  Positive charged surface: 203.86  Negative charged surface: 174.79  Volume: 185.375
  Hydrophobic surface: 294.188  Hydrophilic surface: 84.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00445883
AURORAFEINCHEMIE-ZINC00122765