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CHEMSTAR-ZINC04545569

 MMsINC code: MMs01116978
Type: Neutral
Formula: C25H20N4O2
SMILES:   O=C(CCC(=O)N\N=C\c1c2c([nH]c1)c1c(cc2)cccc1)c1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C25H20N4O2/c30-23(21-15-26-22-8-4-3-7-20(21)22)11-12-24(31)29-28-14-17-13-27-25-18-6-2-1-5-16(18)9-10-19(17)25/h1-10,13-15,26-27H,11-12H2,(H,29,31)/b28-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -6.09102  SlogP: 4.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00163697  Sterimol/B1: 2.36829  Sterimol/B2: 2.3831  Sterimol/B3: 2.56721
  Sterimol/B4: 8.13338  Sterimol/L: 23.6461 
 
 Surface and Volume Properties
  Accessible surface: 714.44  Positive charged surface: 385.964  Negative charged surface: 305.5  Volume: 393.5
  Hydrophobic surface: 520.33  Hydrophilic surface: 194.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.