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PUBCHEM-ZINC01189332

 MMsINC code: MMs02785268
Type: Neutral
Formula: C26H23N3O2
SMILES:   O=C(N\C(=C\c1c2c([nH]c1)cccc2)\C(=O)Nc1ccc(cc1C)C)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-17-12-13-22(18(2)14-17)28-26(31)24(29-25(30)19-8-4-3-5-9-19)15-20-16-27-23-11-7-6-10-21(20)23/h3-16,27H,1-2H3,(H,28,31)(H,29,30)/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.791  SlogP: 5.19434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044065  Sterimol/B1: 3.52338  Sterimol/B2: 3.9377  Sterimol/B3: 4.54611
  Sterimol/B4: 10.0496  Sterimol/L: 18.5894 
 
 Surface and Volume Properties
  Accessible surface: 694.438  Positive charged surface: 374.802  Negative charged surface: 314.215  Volume: 404.5
  Hydrophobic surface: 609.675  Hydrophilic surface: 84.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.