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IBS-ZINC02870498

 MMsINC code: MMs01870280
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(NCC(=O)Nc1cc(ccc1C)-c1nc2c(nc1)cccc2)Cc1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-17-11-12-19(23-15-26-20-9-5-6-10-21(20)28-23)14-22(17)29-25(31)16-27-24(30)13-18-7-3-2-4-8-18/h2-12,14-15H,13,16H2,1H3,(H,27,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.44376  SlogP: 3.90259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225805  Sterimol/B1: 2.21209  Sterimol/B2: 3.37362  Sterimol/B3: 3.81946
  Sterimol/B4: 12.2526  Sterimol/L: 20.1699 
 
 Surface and Volume Properties
  Accessible surface: 731.967  Positive charged surface: 446.827  Negative charged surface: 279.548  Volume: 399.625
  Hydrophobic surface: 608.444  Hydrophilic surface: 123.523
 
 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.