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ASINEX-ZINC00891650

 MMsINC code: MMs00209709
Type: Neutral
Formula: C19H22N6O
SMILES:   O=C(Nc1ccc(cc1)CC)Cn1nc(nn1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H22N6O/c1-4-14-5-9-16(10-6-14)20-18(26)13-25-22-19(21-23-25)15-7-11-17(12-8-15)24(2)3/h5-12H,4,13H2,1-3H3,(H,20,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.426 g/mol  logS: -4.82811  SlogP: 2.87357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504547  Sterimol/B1: 2.90718  Sterimol/B2: 3.12505  Sterimol/B3: 4.71072
  Sterimol/B4: 6.62648  Sterimol/L: 21.2698 
 
 Surface and Volume Properties
  Accessible surface: 664.194  Positive charged surface: 443.347  Negative charged surface: 220.847  Volume: 347.5
  Hydrophobic surface: 534.375  Hydrophilic surface: 129.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.