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PUBCHEM-ZINC00950572

 MMsINC code: MMs02744135
Type: Neutral
Formula: C24H20N6O2
SMILES:   Oc1ccc(cc1)C1n2nc(nc2NC(C)=C1C(=O)Nc1cccnc1)-c1ccccc1
InChI:   InChI=1/C24H20N6O2/c1-15-20(23(32)27-18-8-5-13-25-14-18)21(16-9-11-19(31)12-10-16)30-24(26-15)28-22(29-30)17-6-3-2-4-7-17/h2-14,21,31H,1H3,(H,27,32)(H,26,28,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=115.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.464 g/mol  logS: -5.84265  SlogP: 4.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987043  Sterimol/B1: 2.43093  Sterimol/B2: 3.72717  Sterimol/B3: 5.36875
  Sterimol/B4: 9.78134  Sterimol/L: 19.9317 
 
 Surface and Volume Properties
  Accessible surface: 692.267  Positive charged surface: 427.743  Negative charged surface: 264.525  Volume: 396.375
  Hydrophobic surface: 537.859  Hydrophilic surface: 154.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.