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ASINEX-ZINC01742348

 MMsINC code: MMs00256039
Type: Tautomer
Formula: C13H19N
SMILES:   N(C(C)c1ccccc1)C1CCCC1
InChI:   InChI=1/C13H19N/c1-11(12-7-3-2-4-8-12)14-13-9-5-6-10-13/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.40851  SlogP: 3.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115778  Sterimol/B1: 2.26301  Sterimol/B2: 2.58538  Sterimol/B3: 4.12591
  Sterimol/B4: 5.55283  Sterimol/L: 13.2584 
 
 Surface and Volume Properties
  Accessible surface: 433.655  Positive charged surface: 292.68  Negative charged surface: 140.975  Volume: 218
  Hydrophobic surface: 407.843  Hydrophilic surface: 25.812
 
 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:


MMs00256038
ASINEX-ZINC01742348