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IBS-ZINC02292212

 MMsINC code: MMs01825339
Type: Neutral
Formula: C26H21N5O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(Nc1ccccc1)cc2NCCCn1ccnc1
InChI:   InChI=1/C26H21N5O2/c32-25-18-9-4-5-10-19(18)26-23-22(25)20(29-17-7-2-1-3-8-17)15-21(24(23)30-33-26)28-11-6-13-31-14-12-27-16-31/h1-5,7-10,12,14-16,28-29H,6,11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.487 g/mol  logS: -6.61152  SlogP: 5.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297777  Sterimol/B1: 2.65244  Sterimol/B2: 3.29705  Sterimol/B3: 3.9187
  Sterimol/B4: 9.93645  Sterimol/L: 20.1099 
 
 Surface and Volume Properties
  Accessible surface: 697.995  Positive charged surface: 444.159  Negative charged surface: 249.287  Volume: 412.875
  Hydrophobic surface: 569.685  Hydrophilic surface: 128.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.