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CHEMDIV-ZINC02133741

 MMsINC code: MMs00871024
Type: Tautomer
Formula: C13H19N
SMILES:   N1Cc2c(cccc2)C(CC1(C)C)C
InChI:   InChI=1/C13H19N/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11/h4-7,10,14H,8-9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.68066  SlogP: 3.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151327  Sterimol/B1: 2.11589  Sterimol/B2: 2.51092  Sterimol/B3: 3.97652
  Sterimol/B4: 6.90397  Sterimol/L: 11.2827 
 
 Surface and Volume Properties
  Accessible surface: 398.807  Positive charged surface: 260.179  Negative charged surface: 138.628  Volume: 210.75
  Hydrophobic surface: 319.772  Hydrophilic surface: 79.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00871023
CHEMDIV-ZINC02133741