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IBS-ZINC06757177

 MMsINC code: MMs01968369
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(NCC(=O)Nc1cc(ccc1CC)-c1nc2c(nc1)cccc2)c1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-2-17-12-13-19(23-15-26-20-10-6-7-11-21(20)28-23)14-22(17)29-24(30)16-27-25(31)18-8-4-3-5-9-18/h3-15H,2,16H2,1H3,(H,27,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.89751  SlogP: 4.22767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257357  Sterimol/B1: 2.2366  Sterimol/B2: 2.48097  Sterimol/B3: 3.71852
  Sterimol/B4: 13.1963  Sterimol/L: 18.0539 
 
 Surface and Volume Properties
  Accessible surface: 713.183  Positive charged surface: 419.178  Negative charged surface: 289.985  Volume: 396.75
  Hydrophobic surface: 572.597  Hydrophilic surface: 140.586
 
 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.