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CHEMDIV-ZINC00572587

 MMsINC code: MMs00855513
Type: Tautomer
Formula: C19H22N2
SMILES:   n1c2c(n(Cc3ccccc3)c1CC(C)(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-19(2,3)13-18-20-16-11-7-8-12-17(16)21(18)14-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -5.20621  SlogP: 4.93957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156976  Sterimol/B1: 3.05034  Sterimol/B2: 3.96195  Sterimol/B3: 5.80003
  Sterimol/B4: 6.44288  Sterimol/L: 12.9004 
 
 Surface and Volume Properties
  Accessible surface: 520.775  Positive charged surface: 313.586  Negative charged surface: 207.189  Volume: 301.75
  Hydrophobic surface: 451.54  Hydrophilic surface: 69.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00855512
CHEMDIV-ZINC00572587