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OTAVA-ZINC01894335

 MMsINC code: MMs02565203
Type: Neutral
Formula: C22H24N4O4
SMILES:   O(C)c1cc(OC)c(OC)cc1\C=N/NC(=O)c1n[nH]c(c1)-c1ccc(cc1)CC
InChI:   InChI=1/C22H24N4O4/c1-5-14-6-8-15(9-7-14)17-11-18(25-24-17)22(27)26-23-13-16-10-20(29-3)21(30-4)12-19(16)28-2/h6-13H,5H2,1-4H3,(H,24,25)(H,26,27)/b23-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -5.66257  SlogP: 3.42877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382122  Sterimol/B1: 2.33278  Sterimol/B2: 5.20599  Sterimol/B3: 5.70198
  Sterimol/B4: 5.86066  Sterimol/L: 21.0223 
 
 Surface and Volume Properties
  Accessible surface: 702.043  Positive charged surface: 499.044  Negative charged surface: 202.999  Volume: 389.125
  Hydrophobic surface: 528.434  Hydrophilic surface: 173.609
 
 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.