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ASINEX-ZINC05044132

 MMsINC code: MMs00439981
Type: Tautomer
Formula: C16H23N
SMILES:   N1Cc2c(CC(C)C13CCCCC3)cccc2
InChI:   InChI=1/C16H23N/c1-13-11-14-7-3-4-8-15(14)12-17-16(13)9-5-2-6-10-16/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.367 g/mol  logS: -3.18393  SlogP: 3.93767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183928  Sterimol/B1: 2.25538  Sterimol/B2: 2.41415  Sterimol/B3: 4.54248
  Sterimol/B4: 6.0217  Sterimol/L: 12.9246 
 
 Surface and Volume Properties
  Accessible surface: 432.656  Positive charged surface: 305.811  Negative charged surface: 126.845  Volume: 250.5
  Hydrophobic surface: 401.894  Hydrophilic surface: 30.762
 
 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:


MMs00439980
ASINEX-ZINC05044132