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PUBCHEM-ZINC00950571

 MMsINC code: MMs02744134
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-/m1/s1

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Potential Energy
Epot(MMFF94)=117.221 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: 0.098322  Sterimol/B1: 2.27325  Sterimol/B2: 3.46383  Sterimol/B3: 5.54802
  Sterimol/B4: 9.72642  Sterimol/L: 20.0042 
 
 Surface and Volume Properties
  Accessible surface: 691.196  Positive charged surface: 425.136  Negative charged surface: 266.061  Volume: 395.25
  Hydrophobic surface: 538.413  Hydrophilic surface: 152.783
 
 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.