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CHEMBRIDGE-ZINC00666541

 MMsINC code: MMs00638657
Type: Neutral
Formula: C22H20N4O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cc2nn(nc2cc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H20N4O3/c1-14-4-7-17(8-5-14)26-24-20-9-6-16(12-21(20)25-26)23-22(27)15-10-18(28-2)13-19(11-15)29-3/h4-13H,1-3H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.4192  SlogP: 3.99842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107563  Sterimol/B1: 2.58979  Sterimol/B2: 3.36379  Sterimol/B3: 4.56712
  Sterimol/B4: 5.38954  Sterimol/L: 22.491 
 
 Surface and Volume Properties
  Accessible surface: 685.93  Positive charged surface: 433.17  Negative charged surface: 252.761  Volume: 366.75
  Hydrophobic surface: 580.606  Hydrophilic surface: 105.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.