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CHEMDIV-ZINC06797182

 MMsINC code: MMs01025668
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C22H22N4O4/c1-29-18-8-7-15(13-19(18)30-2)9-11-23-20(27)14-26-21-16(5-3-10-24-21)25-12-4-6-17(25)22(26)28/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -3.07321  SlogP: 2.20857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635017  Sterimol/B1: 2.09532  Sterimol/B2: 3.48875  Sterimol/B3: 5.62818
  Sterimol/B4: 7.33031  Sterimol/L: 19.3876 
 
 Surface and Volume Properties
  Accessible surface: 703.687  Positive charged surface: 481.944  Negative charged surface: 221.743  Volume: 380.625
  Hydrophobic surface: 568.075  Hydrophilic surface: 135.612
 
 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.