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IBS-ZINC02195234

 MMsINC code: MMs01798635
Type: Neutral
Formula: C23H20N4O4
SMILES:   O(C)c1ccc2c(cccc2)c1-c1[nH]nc(c1)C(=O)N\N=C/c1cc(OC)c(O)cc1
InChI:   InChI=1/C23H20N4O4/c1-30-20-10-8-15-5-3-4-6-16(15)22(20)17-12-18(26-25-17)23(29)27-24-13-14-7-9-19(28)21(11-14)31-2/h3-13,28H,1-2H3,(H,25,26)(H,27,29)/b24-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -6.13898  SlogP: 3.7166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189016  Sterimol/B1: 2.4387  Sterimol/B2: 2.51094  Sterimol/B3: 4.01422
  Sterimol/B4: 9.71046  Sterimol/L: 19.9048 
 
 Surface and Volume Properties
  Accessible surface: 691.498  Positive charged surface: 452.987  Negative charged surface: 229.008  Volume: 384
  Hydrophobic surface: 501.227  Hydrophilic surface: 190.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.