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ANALYTICONDISCOVERY-ZINC04235947

 MMsINC code: MMs00031692
Type: Neutral
Formula: C22H22N4O5
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CNC)C2=O)cc1
InChI:   InChI=1/C22H22N4O5/c1-23-10-20(27)25-6-7-26-17(11-25)21(28)24-16-4-2-13(8-15(16)22(26)29)14-3-5-18-19(9-14)31-12-30-18/h2-5,8-9,17,23H,6-7,10-12H2,1H3,(H,24,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.441 g/mol  logS: -4.13979  SlogP: 0.9068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436768  Sterimol/B1: 2.32829  Sterimol/B2: 2.98719  Sterimol/B3: 4.97529
  Sterimol/B4: 8.07438  Sterimol/L: 20.8947 
 
 Surface and Volume Properties
  Accessible surface: 664.513  Positive charged surface: 456.181  Negative charged surface: 197.845  Volume: 377.625
  Hydrophobic surface: 459.379  Hydrophilic surface: 205.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.