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CHEMDIV-ZINC02486725

 MMsINC code: MMs00880674
Type: Tautomer
Formula: C16H17N
SMILES:   N1(Cc2c(C1)cccc2)C(C)c1ccccc1
InChI:   InChI=1/C16H17N/c1-13(14-7-3-2-4-8-14)17-11-15-9-5-6-10-16(15)12-17/h2-10,13H,11-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.319 g/mol  logS: -3.47384  SlogP: 4.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147509  Sterimol/B1: 2.02071  Sterimol/B2: 2.96188  Sterimol/B3: 4.52427
  Sterimol/B4: 6.76951  Sterimol/L: 13.4882 
 
 Surface and Volume Properties
  Accessible surface: 461.87  Positive charged surface: 290.033  Negative charged surface: 171.837  Volume: 242.25
  Hydrophobic surface: 431.907  Hydrophilic surface: 29.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00880673
CHEMDIV-ZINC02486725