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ASINEX-ZINC04363290

 MMsINC code: MMs00327287
Type: Tautomer
Formula: C14H19N
SMILES:   N1C(Cc2c(cccc2)C1CC=C)(C)C
InChI:   InChI=1/C14H19N/c1-4-7-13-12-9-6-5-8-11(12)10-14(2,3)15-13/h4-6,8-9,13,15H,1,7,10H2,2-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.65527  SlogP: 3.32357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162566  Sterimol/B1: 2.06796  Sterimol/B2: 2.70204  Sterimol/B3: 3.96254
  Sterimol/B4: 8.99134  Sterimol/L: 11.8807 
 
 Surface and Volume Properties
  Accessible surface: 434.192  Positive charged surface: 274.96  Negative charged surface: 159.233  Volume: 227
  Hydrophobic surface: 341.048  Hydrophilic surface: 93.144
 
 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:


MMs00327286
ASINEX-ZINC04363290