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ASINEX-ZINC01254751

 MMsINC code: MMs00234096
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C)c1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccccc1)CCC2
InChI:   InChI=1/C21H21N3O3/c1-27-16-10-8-14(9-11-16)18-17-19(23-13-5-12-22(18)23)21(26)24(20(17)25)15-6-3-2-4-7-15/h2-4,6-11,17-19H,5,12-13H2,1H3/t17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=119.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.52516  SlogP: 2.3263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772522  Sterimol/B1: 2.1909  Sterimol/B2: 3.72749  Sterimol/B3: 3.84342
  Sterimol/B4: 7.88724  Sterimol/L: 17.6822 
 
 Surface and Volume Properties
  Accessible surface: 600.181  Positive charged surface: 390.443  Negative charged surface: 209.738  Volume: 342.375
  Hydrophobic surface: 518.713  Hydrophilic surface: 81.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.