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PUBCHEM-ZINC02867777

 MMsINC code: MMs02947235
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1c2cc(ccc2OC1)C(NC(=O)c1cc(nc2c1cc(cc2)C)-c1ccncc1)C
InChI:   InChI=1/C25H21N3O3/c1-15-3-5-21-19(11-15)20(13-22(28-21)17-7-9-26-10-8-17)25(29)27-16(2)18-4-6-23-24(12-18)31-14-30-23/h3-13,16H,14H2,1-2H3,(H,27,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -5.78072  SlogP: 4.92042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551108  Sterimol/B1: 1.97811  Sterimol/B2: 3.58769  Sterimol/B3: 4.70732
  Sterimol/B4: 12.1162  Sterimol/L: 17.701 
 
 Surface and Volume Properties
  Accessible surface: 695.83  Positive charged surface: 436.505  Negative charged surface: 248.423  Volume: 391.75
  Hydrophobic surface: 561.374  Hydrophilic surface: 134.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.