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PUBCHEM-ZINC01002392

 MMsINC code: MMs02754100
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C25H21N3O3/c1-2-31-19-7-5-6-17(14-19)23-15-21(20-8-3-4-9-22(20)28-23)25(30)27-18-12-10-16(11-13-18)24(26)29/h3-15H,2H2,1H3,(H2,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.9683  SlogP: 4.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108327  Sterimol/B1: 2.58015  Sterimol/B2: 3.08988  Sterimol/B3: 4.20946
  Sterimol/B4: 8.74805  Sterimol/L: 22.0287 
 
 Surface and Volume Properties
  Accessible surface: 715.274  Positive charged surface: 408.543  Negative charged surface: 294.537  Volume: 393.125
  Hydrophobic surface: 531.786  Hydrophilic surface: 183.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.