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CHEMBRIDGE-ZINC04567583

 MMsINC code: MMs00771907
Type: Tautomer
Formula: C24H24N4
SMILES:   n1cc(ccc1)/C(=N\N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)/C
InChI:   InChI=1/C24H24N4/c1-18(19-7-6-12-25-17-19)26-28-15-13-27(14-16-28)24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-12,17,24H,13-16H2,1H3/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -4.67006  SlogP: 4.2887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831967  Sterimol/B1: 3.49125  Sterimol/B2: 3.71806  Sterimol/B3: 4.12029
  Sterimol/B4: 7.9697  Sterimol/L: 17.669 
 
 Surface and Volume Properties
  Accessible surface: 645.145  Positive charged surface: 434.355  Negative charged surface: 204.587  Volume: 377
  Hydrophobic surface: 618.126  Hydrophilic surface: 27.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00771906
CHEMBRIDGE-ZINC04567583