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CHEMBLOCK-ZINC01432641

 MMsINC code: MMs00524558
Type: Neutral
Formula: C23H24N6O
SMILES:   O=C1N2c3c(cc(cc3C(=CC2(C)C)C)C)C12N=C(NC(=N2)N)Nc1ccccc1
InChI:   InChI=1/C23H24N6O/c1-13-10-16-14(2)12-22(3,4)29-18(16)17(11-13)23(19(29)30)27-20(24)26-21(28-23)25-15-8-6-5-7-9-15/h5-12H,1-4H3,(H4,24,25,26,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.486 g/mol  logS: -6.25685  SlogP: 3.38742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359838  Sterimol/B1: 2.32495  Sterimol/B2: 2.4023  Sterimol/B3: 7.96256
  Sterimol/B4: 9.02999  Sterimol/L: 14.4154 
 
 Surface and Volume Properties
  Accessible surface: 652.759  Positive charged surface: 416.978  Negative charged surface: 235.781  Volume: 386.75
  Hydrophobic surface: 465.542  Hydrophilic surface: 187.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.