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PUBCHEM-ZINC00516227

 MMsINC code: MMs02698705
Type: Neutral
Formula: C21H21N3O2
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=N\NC(=O)Nc1ccccc1C
InChI:   InChI=1/C21H21N3O2/c1-3-26-20-13-12-16(17-9-5-6-10-18(17)20)14-22-24-21(25)23-19-11-7-4-8-15(19)2/h4-14H,3H2,1-2H3,(H2,23,24,25)/b22-14+

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Potential Energy
Epot(MMFF94)=120.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -5.85127  SlogP: 4.70252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133969  Sterimol/B1: 2.74318  Sterimol/B2: 3.00093  Sterimol/B3: 4.12804
  Sterimol/B4: 5.99668  Sterimol/L: 19.378 
 
 Surface and Volume Properties
  Accessible surface: 610.713  Positive charged surface: 367.663  Negative charged surface: 231.403  Volume: 343.875
  Hydrophobic surface: 496.929  Hydrophilic surface: 113.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.