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PUBCHEM-ZINC04258345

 MMsINC code: MMs03107774
Type: Neutral
Formula: C24H21N5O
SMILES:   O(C)c1cc2c([nH]cc2CCNc2ncnc3c2cc(cc3)-c2cccnc2)cc1
InChI:   InChI=1/C24H21N5O/c1-30-19-5-7-22-20(12-19)18(14-27-22)8-10-26-24-21-11-16(17-3-2-9-25-13-17)4-6-23(21)28-15-29-24/h2-7,9,11-15,27H,8,10H2,1H3,(H,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -5.58003  SlogP: 4.83627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104134  Sterimol/B1: 2.56651  Sterimol/B2: 5.12393  Sterimol/B3: 7.10689
  Sterimol/B4: 8.50981  Sterimol/L: 18.8819 
 
 Surface and Volume Properties
  Accessible surface: 694.288  Positive charged surface: 467.936  Negative charged surface: 204.858  Volume: 383.875
  Hydrophobic surface: 537.674  Hydrophilic surface: 156.614
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.