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ASINEX-ZINC01061069

 MMsINC code: MMs00228322
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)C)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C20H21N3O3/c1-13(24)22-19(11-14-12-21-18-6-4-3-5-17(14)18)20(25)23-15-7-9-16(26-2)10-8-15/h3-10,12,19,21H,11H2,1-2H3,(H,22,24)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.93655  SlogP: 2.86237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343289  Sterimol/B1: 2.17869  Sterimol/B2: 2.5644  Sterimol/B3: 3.54583
  Sterimol/B4: 9.88828  Sterimol/L: 18.7411 
 
 Surface and Volume Properties
  Accessible surface: 623.756  Positive charged surface: 399.756  Negative charged surface: 219.953  Volume: 338.75
  Hydrophobic surface: 509.316  Hydrophilic surface: 114.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.