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PUBCHEM-ZINC06360858

 MMsINC code: MMs03686511
Type: Neutral
Formula: C24H20N4O2
SMILES:   Oc1ccccc1/C(=N/NC(=O)c1[nH]nc(c1)-c1ccc(cc1)-c1ccccc1)/C
InChI:   InChI=1/C24H20N4O2/c1-16(20-9-5-6-10-23(20)29)25-28-24(30)22-15-21(26-27-22)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15,29H,1H3,(H,26,27)(H,28,30)/b25-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -6.89288  SlogP: 4.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164413  Sterimol/B1: 2.42478  Sterimol/B2: 3.24055  Sterimol/B3: 4.19666
  Sterimol/B4: 7.65408  Sterimol/L: 21.38 
 
 Surface and Volume Properties
  Accessible surface: 695.11  Positive charged surface: 362.013  Negative charged surface: 323.161  Volume: 384.75
  Hydrophobic surface: 543.032  Hydrophilic surface: 152.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.