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CHEMBLOCK-ZINC03090710

 MMsINC code: MMs00536177
Type: Neutral
Formula: C26H21N3O2
SMILES:   O=C(Nc1cc(ccc1)C(=O)N\N=C\c1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C26H21N3O2/c1-18-12-14-20(15-13-18)25(30)28-23-10-5-8-21(16-23)26(31)29-27-17-22-9-4-7-19-6-2-3-11-24(19)22/h2-17H,1H3,(H,28,30)(H,29,31)/b27-17+

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Potential Energy
Epot(MMFF94)=152.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.85994  SlogP: 5.16442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00628895  Sterimol/B1: 2.43666  Sterimol/B2: 3.16701  Sterimol/B3: 3.93341
  Sterimol/B4: 8.9273  Sterimol/L: 22.0528 
 
 Surface and Volume Properties
  Accessible surface: 711.653  Positive charged surface: 387.357  Negative charged surface: 314.942  Volume: 401.875
  Hydrophobic surface: 610.126  Hydrophilic surface: 101.527
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.