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NANOSIN-ZINC04644870

 MMsINC code: MMs02208625
Type: Tautomer
Formula: C11H16ClN
SMILES:   Clc1ccc(cc1)CNC(C)(C)C
InChI:   InChI=1/C11H16ClN/c1-11(2,3)13-8-9-4-6-10(12)7-5-9/h4-7,13H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.709 g/mol  logS: -2.8413  SlogP: 3.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11298  Sterimol/B1: 2.34957  Sterimol/B2: 2.51387  Sterimol/B3: 4.16031
  Sterimol/B4: 4.91455  Sterimol/L: 13.4771 
 
 Surface and Volume Properties
  Accessible surface: 428.699  Positive charged surface: 231.603  Negative charged surface: 197.096  Volume: 205.625
  Hydrophobic surface: 355.779  Hydrophilic surface: 72.92
 
 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:


MMs02208624
NANOSIN-ZINC04644870