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CHEMBRIDGE-ZINC02875308

 MMsINC code: MMs00731620
Type: Neutral
Formula: C25H20N4O3
SMILES:   O=C1N(CCC(=O)Nc2ccc(cc2)-c2[nH]c3cc(ccc3n2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C25H20N4O3/c1-15-6-11-20-21(14-15)28-23(27-20)16-7-9-17(10-8-16)26-22(30)12-13-29-24(31)18-4-2-3-5-19(18)25(29)32/h2-11,14H,12-13H2,1H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.46 g/mol  logS: -7.39236  SlogP: 4.16312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134624  Sterimol/B1: 3.42109  Sterimol/B2: 3.60443  Sterimol/B3: 3.88924
  Sterimol/B4: 4.80692  Sterimol/L: 25.0729 
 
 Surface and Volume Properties
  Accessible surface: 726.586  Positive charged surface: 415.044  Negative charged surface: 311.542  Volume: 396.75
  Hydrophobic surface: 570.981  Hydrophilic surface: 155.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.