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CHEMDIV-ZINC00226103

 MMsINC code: MMs00844516
Type: Tautomer
Formula: C16H22N2
SMILES:   [nH]1c2CC(NC(c2c2cc(ccc12)C)(C)C)(C)C
InChI:   InChI=1/C16H22N2/c1-10-6-7-12-11(8-10)14-13(17-12)9-15(2,3)18-16(14,4)5/h6-8,17-18H,9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -3.53483  SlogP: 3.94719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120957  Sterimol/B1: 3.27949  Sterimol/B2: 3.62266  Sterimol/B3: 4.28452
  Sterimol/B4: 5.65945  Sterimol/L: 13.5523 
 
 Surface and Volume Properties
  Accessible surface: 472.558  Positive charged surface: 316.385  Negative charged surface: 153.082  Volume: 265.125
  Hydrophobic surface: 367.482  Hydrophilic surface: 105.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00844515
CHEMDIV-ZINC00226103