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PUBCHEM-ZINC06028405

 MMsINC code: MMs03502281
Type: Neutral
Formula: C25H21N5O2
SMILES:   Oc1cc(-n2c3nc4c(nc3c(C(=O)NCc3ccc(cc3)C)c2N)cccc4)ccc1
InChI:   InChI=1/C25H21N5O2/c1-15-9-11-16(12-10-15)14-27-25(32)21-22-24(29-20-8-3-2-7-19(20)28-22)30(23(21)26)17-5-4-6-18(31)13-17/h2-13,31H,14,26H2,1H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.476 g/mol  logS: -6.42841  SlogP: 4.36632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104717  Sterimol/B1: 2.69721  Sterimol/B2: 5.75255  Sterimol/B3: 6.8773
  Sterimol/B4: 8.51699  Sterimol/L: 17.5717 
 
 Surface and Volume Properties
  Accessible surface: 738.801  Positive charged surface: 432.06  Negative charged surface: 306.741  Volume: 402
  Hydrophobic surface: 557.056  Hydrophilic surface: 181.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.