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NANOSIN-ZINC00252481

 MMsINC code: MMs02191730
Type: Neutral
Formula: C21H21N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)C(Nc1ccccc1)CC
InChI:   InChI=1/C21H21N3O2/c1-2-19(23-16-9-4-3-5-10-16)21(26)24-22-14-18-17-11-7-6-8-15(17)12-13-20(18)25/h3-14,19,23,25H,2H2,1H3,(H,24,26)/b22-14+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=153.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -5.40596  SlogP: 3.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258966  Sterimol/B1: 2.45566  Sterimol/B2: 3.09636  Sterimol/B3: 4.64835
  Sterimol/B4: 6.9037  Sterimol/L: 19.5823 
 
 Surface and Volume Properties
  Accessible surface: 627.188  Positive charged surface: 374.098  Negative charged surface: 240.874  Volume: 342.125
  Hydrophobic surface: 497.516  Hydrophilic surface: 129.672
 
 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.