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ASINEX-ZINC04848155

 MMsINC code: MMs00378528
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(Nc1cnc2n(Cc3ccccc3)c(nc2c1C)CCCC)NCc1ccccc1
InChI:   InChI=1/C26H29N5O/c1-3-4-15-23-30-24-19(2)22(29-26(32)28-16-20-11-7-5-8-12-20)17-27-25(24)31(23)18-21-13-9-6-10-14-21/h5-14,17H,3-4,15-16,18H2,1-2H3,(H2,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.64159  SlogP: 5.98509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402294  Sterimol/B1: 2.40671  Sterimol/B2: 2.53243  Sterimol/B3: 5.58509
  Sterimol/B4: 10.6826  Sterimol/L: 21.8212 
 
 Surface and Volume Properties
  Accessible surface: 775.206  Positive charged surface: 516.429  Negative charged surface: 258.776  Volume: 434.875
  Hydrophobic surface: 659.476  Hydrophilic surface: 115.73
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.