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PUBCHEM-ZINC01011388

 MMsINC code: MMs02756418
Type: Neutral
Formula: C26H21N3O2
SMILES:   o1c2c(cc1C(=O)N\N=C\c1c3c(n(CC=C)c1C)cccc3)c1c(cc2)cccc1
InChI:   InChI=1/C26H21N3O2/c1-3-14-29-17(2)22(20-10-6-7-11-23(20)29)16-27-28-26(30)25-15-21-19-9-5-4-8-18(19)12-13-24(21)31-25/h3-13,15-16H,1,14H2,2H3,(H,28,30)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -8.00781  SlogP: 6.06542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0094052  Sterimol/B1: 2.07365  Sterimol/B2: 2.10627  Sterimol/B3: 4.21197
  Sterimol/B4: 8.53071  Sterimol/L: 22.3847 
 
 Surface and Volume Properties
  Accessible surface: 707.094  Positive charged surface: 379.933  Negative charged surface: 305.283  Volume: 402.125
  Hydrophobic surface: 565.702  Hydrophilic surface: 141.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.