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PUBCHEM-ZINC06444265

 MMsINC code: MMs03735102
Type: Neutral
Formula: C26H21N3O3
SMILES:   O=C1N(C(=O)C2C1C1CC2C=C1)c1ccc(cc1)C(=O)Nc1c2nccc(c2ccc1)C
InChI:   InChI=1/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.472 g/mol  logS: -5.39422  SlogP: 4.10702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254051  Sterimol/B1: 3.8495  Sterimol/B2: 3.90263  Sterimol/B3: 4.16915
  Sterimol/B4: 5.60854  Sterimol/L: 20.417 
 
 Surface and Volume Properties
  Accessible surface: 677.711  Positive charged surface: 414.416  Negative charged surface: 257.038  Volume: 395.375
  Hydrophobic surface: 546.95  Hydrophilic surface: 130.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.