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CHEMBLOCK-ZINC01425276

 MMsINC code: MMs00520555
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1ccc(cc1)C1NC(=O)NC(Cn2c3c(nc2)cccc3)=C1C(OCC)=O
InChI:   InChI=1/C22H22N4O4/c1-3-30-21(27)19-17(12-26-13-23-16-6-4-5-7-18(16)26)24-22(28)25-20(19)14-8-10-15(29-2)11-9-14/h4-11,13,20H,3,12H2,1-2H3,(H2,24,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.99584  SlogP: 3.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931117  Sterimol/B1: 2.41379  Sterimol/B2: 2.5416  Sterimol/B3: 5.41558
  Sterimol/B4: 9.59813  Sterimol/L: 18.4926 
 
 Surface and Volume Properties
  Accessible surface: 646.782  Positive charged surface: 421.841  Negative charged surface: 224.941  Volume: 379.625
  Hydrophobic surface: 477.946  Hydrophilic surface: 168.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.