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ASINEX-ZINC00844938

 MMsINC code: MMs00189534
Type: Neutral
Formula: C19H18N4O4
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]nc(c1)C(=O)N\N=C/c1cc(O)ccc1
InChI:   InChI=1/C19H18N4O4/c1-26-17-7-6-13(9-18(17)27-2)15-10-16(22-21-15)19(25)23-20-11-12-4-3-5-14(24)8-12/h3-11,24H,1-2H3,(H,21,22)(H,23,25)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -4.2611  SlogP: 2.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128585  Sterimol/B1: 2.65391  Sterimol/B2: 3.35214  Sterimol/B3: 4.07551
  Sterimol/B4: 6.88652  Sterimol/L: 20.5197 
 
 Surface and Volume Properties
  Accessible surface: 633.513  Positive charged surface: 417.473  Negative charged surface: 216.04  Volume: 337
  Hydrophobic surface: 426.273  Hydrophilic surface: 207.24
 
 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.