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CHEMBRIDGE-ZINC00316012

 MMsINC code: MMs00607592
Type: Tautomer
Formula: C19H22N2
SMILES:   n1c2c(n(Cc3ccccc3C)c1CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-14(2)12-19-20-17-10-6-7-11-18(17)21(19)13-16-9-5-4-8-15(16)3/h4-11,14H,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -5.16491  SlogP: 4.85789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133416  Sterimol/B1: 2.61709  Sterimol/B2: 4.28827  Sterimol/B3: 5.37284
  Sterimol/B4: 7.16876  Sterimol/L: 12.1647 
 
 Surface and Volume Properties
  Accessible surface: 513.779  Positive charged surface: 316.521  Negative charged surface: 197.258  Volume: 299.125
  Hydrophobic surface: 448.995  Hydrophilic surface: 64.784
 
 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:


MMs00607591
CHEMBRIDGE-ZINC00316012