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ASINEX-ZINC04986754

 MMsINC code: MMs00423436
Type: Neutral
Formula: C19H21N3O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C19H21N3O3/c23-16-11-17(18(24)20-12-14-7-3-1-4-8-14)22(13-16)19(25)21-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,20,24)(H,21,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.41074  SlogP: 2.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524887  Sterimol/B1: 2.7913  Sterimol/B2: 3.77191  Sterimol/B3: 3.93956
  Sterimol/B4: 8.4292  Sterimol/L: 17.5147 
 
 Surface and Volume Properties
  Accessible surface: 630.461  Positive charged surface: 393.817  Negative charged surface: 236.644  Volume: 329.375
  Hydrophobic surface: 513.506  Hydrophilic surface: 116.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.