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NANOSIN-ZINC01960371

 MMsINC code: MMs02201116
Type: Neutral
Formula: C21H19N3O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)CCC(=O)Nc1ccccc1
InChI:   InChI=1/C21H19N3O3/c25-19-11-10-15-6-4-5-9-17(15)18(19)14-22-24-21(27)13-12-20(26)23-16-7-2-1-3-8-16/h1-11,14,25H,12-13H2,(H,23,26)(H,24,27)/b22-14+

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Potential Energy
Epot(MMFF94)=111.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.04645  SlogP: 3.4144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00720976  Sterimol/B1: 2.70161  Sterimol/B2: 2.78979  Sterimol/B3: 4.07897
  Sterimol/B4: 5.91125  Sterimol/L: 21.9626 
 
 Surface and Volume Properties
  Accessible surface: 649.913  Positive charged surface: 390.599  Negative charged surface: 250.119  Volume: 347.125
  Hydrophobic surface: 498.897  Hydrophilic surface: 151.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.