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CHEMDIV-ZINC06752633

 MMsINC code: MMs01015831
Type: Tautomer
Formula: C20H24N2
SMILES:   [nH]1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cc(cc2)C
InChI:   InChI=1/C20H24N2/c1-13(2)11-16-6-8-17(9-7-16)15(4)20-21-18-10-5-14(3)12-19(18)22-20/h5-10,12-13,15H,11H2,1-4H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -6.1346  SlogP: 5.22159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903572  Sterimol/B1: 2.1921  Sterimol/B2: 3.75365  Sterimol/B3: 4.73156
  Sterimol/B4: 7.31933  Sterimol/L: 17.9957 
 
 Surface and Volume Properties
  Accessible surface: 592.755  Positive charged surface: 378.068  Negative charged surface: 214.687  Volume: 316.125
  Hydrophobic surface: 500.588  Hydrophilic surface: 92.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01015830
CHEMDIV-ZINC06752633