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CHEMDIV-ZINC04056798

 MMsINC code: MMs00924292
Type: Tautomer
Formula: C23H22N6
SMILES:   n1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)Cc1cccnc1
InChI:   InChI=1/C23H22N6/c1-2-8-20-19(7-1)21(16-18-6-5-10-24-17-18)26-27-23(20)29-14-12-28(13-15-29)22-9-3-4-11-25-22/h1-11,17H,12-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.471 g/mol  logS: -3.85753  SlogP: 3.33717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077229  Sterimol/B1: 2.45742  Sterimol/B2: 3.62785  Sterimol/B3: 4.53533
  Sterimol/B4: 8.71218  Sterimol/L: 18.8195 
 
 Surface and Volume Properties
  Accessible surface: 650.921  Positive charged surface: 453.331  Negative charged surface: 189.92  Volume: 373.25
  Hydrophobic surface: 576.44  Hydrophilic surface: 74.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00924291
CHEMDIV-ZINC04056798