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CHEMBRIDGE-ZINC04675271

 MMsINC code: MMs00775941
Type: Neutral
Formula: C20H24N6O2
SMILES:   O=C(N)C1CCN(CC1)/C(=N\C(=O)c1ccccc1)/Nc1nc(cc(n1)C)C
InChI:   InChI=1/C20H24N6O2/c1-13-12-14(2)23-19(22-13)25-20(24-18(28)16-6-4-3-5-7-16)26-10-8-15(9-11-26)17(21)27/h3-7,12,15H,8-11H2,1-2H3,(H2,21,27)(H,22,23,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.452 g/mol  logS: -4.29098  SlogP: 1.89904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943981  Sterimol/B1: 2.11661  Sterimol/B2: 5.30998  Sterimol/B3: 6.40347
  Sterimol/B4: 8.19549  Sterimol/L: 15.6025 
 
 Surface and Volume Properties
  Accessible surface: 643.957  Positive charged surface: 423.534  Negative charged surface: 220.423  Volume: 363.625
  Hydrophobic surface: 475.166  Hydrophilic surface: 168.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.