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ASINEX-ZINC00641177

 MMsINC code: MMs00144659
Type: Neutral
Formula: C22H25N3O5
SMILES:   O(CC)c1ccccc1NC(=O)C=1C(NC(=O)NC=1C)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H25N3O5/c1-5-30-17-9-7-6-8-16(17)24-21(26)19-13(2)23-22(27)25-20(19)15-11-10-14(28-3)12-18(15)29-4/h6-12,20H,5H2,1-4H3,(H,24,26)(H2,23,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.58417  SlogP: 3.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30872  Sterimol/B1: 2.4058  Sterimol/B2: 5.4839  Sterimol/B3: 7.33247
  Sterimol/B4: 8.26316  Sterimol/L: 13.5122 
 
 Surface and Volume Properties
  Accessible surface: 611.992  Positive charged surface: 427.359  Negative charged surface: 184.633  Volume: 387
  Hydrophobic surface: 474.19  Hydrophilic surface: 137.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.