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PUBCHEM-ZINC00895447

 MMsINC code: MMs02741661
Type: Neutral
Formula: C26H21N3O3
SMILES:   Oc1ccc(cc1)C=1NC(=C2N(C=1)C(=O)C(=N2)Cc1ccc(O)cc1)Cc1ccccc1
InChI:   InChI=1/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.472 g/mol  logS: -5.8816  SlogP: 3.93704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696919  Sterimol/B1: 2.21516  Sterimol/B2: 2.2871  Sterimol/B3: 5.34759
  Sterimol/B4: 10.0846  Sterimol/L: 19.279 
 
 Surface and Volume Properties
  Accessible surface: 692.365  Positive charged surface: 399.95  Negative charged surface: 292.415  Volume: 403.125
  Hydrophobic surface: 529.085  Hydrophilic surface: 163.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.