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PUBCHEM-ZINC04265360

 MMsINC code: MMs03109666
Type: Neutral
Formula: C24H21N5O
SMILES:   O(C)c1cc2c([nH]cc2CCNc2nc(nc3c2cccc3)-c2cccnc2)cc1
InChI:   InChI=1/C24H21N5O/c1-30-18-8-9-21-20(13-18)16(15-27-21)10-12-26-24-19-6-2-3-7-22(19)28-23(29-24)17-5-4-11-25-14-17/h2-9,11,13-15,27H,10,12H2,1H3,(H,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -5.83931  SlogP: 4.83627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136541  Sterimol/B1: 2.57455  Sterimol/B2: 6.7924  Sterimol/B3: 7.12464
  Sterimol/B4: 8.20423  Sterimol/L: 16.5771 
 
 Surface and Volume Properties
  Accessible surface: 698.893  Positive charged surface: 459.766  Negative charged surface: 223.125  Volume: 386.625
  Hydrophobic surface: 580.326  Hydrophilic surface: 118.567
 
 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.