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ASINEX-ZINC04986816

 MMsINC code: MMs00423479
Type: Neutral
Formula: C20H23N3O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C20H23N3O4/c1-27-17-9-7-14(8-10-17)12-21-19(25)18-11-16(24)13-23(18)20(26)22-15-5-3-2-4-6-15/h2-10,16,18,24H,11-13H2,1H3,(H,21,25)(H,22,26)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -3.46112  SlogP: 2.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440558  Sterimol/B1: 3.12647  Sterimol/B2: 4.0519  Sterimol/B3: 4.95447
  Sterimol/B4: 6.78579  Sterimol/L: 19.7508 
 
 Surface and Volume Properties
  Accessible surface: 674.767  Positive charged surface: 454.749  Negative charged surface: 220.017  Volume: 354.25
  Hydrophobic surface: 548.235  Hydrophilic surface: 126.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.