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PUBCHEM-ZINC06080100

 MMsINC code: MMs03532756
Type: Neutral
Formula: C26H21N3O2
SMILES:   O(Cc1ccccc1)c1cccnc1NC(=O)Nc1cc-2c(Cc3c-2cccc3)cc1
InChI:   InChI=1/C26H21N3O2/c30-26(28-21-13-12-20-15-19-9-4-5-10-22(19)23(20)16-21)29-25-24(11-6-14-27-25)31-17-18-7-2-1-3-8-18/h1-14,16H,15,17H2,(H2,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.02071  SlogP: 6.14217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411459  Sterimol/B1: 2.77331  Sterimol/B2: 3.53306  Sterimol/B3: 4.13722
  Sterimol/B4: 9.05097  Sterimol/L: 19.8178 
 
 Surface and Volume Properties
  Accessible surface: 723.596  Positive charged surface: 447.387  Negative charged surface: 266.029  Volume: 397
  Hydrophobic surface: 643.498  Hydrophilic surface: 80.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.