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IBS-ZINC04982005

 MMsINC code: MMs01910462
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)C(=O)N\N=C(\C)/c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O4/c1-13(14-5-8-16(27-2)9-6-14)22-25-21(26)18-12-17(23-24-18)15-7-10-19(28-3)20(11-15)29-4/h5-12H,1-4H3,(H,23,24)(H,25,26)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.97959  SlogP: 3.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00326469  Sterimol/B1: 2.52832  Sterimol/B2: 2.60787  Sterimol/B3: 3.1986
  Sterimol/B4: 6.45512  Sterimol/L: 24.1523 
 
 Surface and Volume Properties
  Accessible surface: 701.011  Positive charged surface: 480.686  Negative charged surface: 220.325  Volume: 374.375
  Hydrophobic surface: 555.206  Hydrophilic surface: 145.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.