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ASINEX-ZINC04487075

 MMsINC code: MMs00340641
Type: Neutral
Formula: C24H21N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2cc(ccc2n1)C)C)c1ccccc1
InChI:   InChI=1/C24H21N5O/c1-14-8-9-20-18(10-14)15(2)26-24(27-20)29-23-25-13-19-21(28-23)11-17(12-22(19)30)16-6-4-3-5-7-16/h3-10,13,17H,11-12H2,1-2H3,(H,25,26,27,28,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -6.87594  SlogP: 4.69291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213924  Sterimol/B1: 3.61808  Sterimol/B2: 3.68916  Sterimol/B3: 3.77511
  Sterimol/B4: 6.93501  Sterimol/L: 21.284 
 
 Surface and Volume Properties
  Accessible surface: 672.204  Positive charged surface: 424.988  Negative charged surface: 241.906  Volume: 379.375
  Hydrophobic surface: 548.572  Hydrophilic surface: 123.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.