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ASINEX-ZINC05000151

 MMsINC code: MMs00429164
Type: Neutral
Formula: C21H25N3O5
SMILES:   O(C)c1cc(OC)ccc1CNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C21H25N3O5/c1-28-17-9-8-14(19(11-17)29-2)12-22-20(26)18-10-16(25)13-24(18)21(27)23-15-6-4-3-5-7-15/h3-9,11,16,18,25H,10,12-13H2,1-2H3,(H,22,26)(H,23,27)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -3.5115  SlogP: 2.2537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545119  Sterimol/B1: 2.49024  Sterimol/B2: 3.38899  Sterimol/B3: 5.01629
  Sterimol/B4: 9.0963  Sterimol/L: 19.3148 
 
 Surface and Volume Properties
  Accessible surface: 707.48  Positive charged surface: 513.273  Negative charged surface: 194.207  Volume: 378.5
  Hydrophobic surface: 583.05  Hydrophilic surface: 124.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.