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ASINEX-ZINC04383591

 MMsINC code: MMs00328380
Type: Tautomer
Formula: C21H24N8
SMILES:   n1nnn(Cc2ccc(cc2)C)c1CN1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C21H24N8/c1-16-6-8-17(9-7-16)14-28-21(23-24-26-28)15-27-12-10-18(11-13-27)29-20-5-3-2-4-19(20)22-25-29/h2-9,18H,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.479 g/mol  logS: -3.18707  SlogP: 3.23992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749791  Sterimol/B1: 2.95556  Sterimol/B2: 3.8091  Sterimol/B3: 4.63303
  Sterimol/B4: 8.03132  Sterimol/L: 19.4531 
 
 Surface and Volume Properties
  Accessible surface: 665.248  Positive charged surface: 364.557  Negative charged surface: 265.751  Volume: 373.625
  Hydrophobic surface: 555.544  Hydrophilic surface: 109.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00328379
ASINEX-ZINC04383591