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CHEMBLOCK-ZINC00716632

 MMsINC code: MMs00507856
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1cc(ccc1)C1N(C(=O)C2=NCCN=C(C12)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-31-21-14-8-11-19(17-21)25-22-23(18-9-4-2-5-10-18)27-15-16-28-24(22)26(30)29(25)20-12-6-3-7-13-20/h2-14,17,22,25H,15-16H2,1H3/t22-,25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2010.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.97356  SlogP: 4.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29258  Sterimol/B1: 2.24272  Sterimol/B2: 2.34577  Sterimol/B3: 6.78259
  Sterimol/B4: 9.94676  Sterimol/L: 12.3987 
 
 Surface and Volume Properties
  Accessible surface: 575.396  Positive charged surface: 394.936  Negative charged surface: 180.46  Volume: 360.5
  Hydrophobic surface: 512.554  Hydrophilic surface: 62.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.