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ASINEX-ZINC00922710

 MMsINC code: MMs00221978
Type: Neutral
Formula: C28H33N7O2
SMILES:   O=C(NC1CCCCC1)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(cc1)C)c1cn(nc1C)
C
InChI:   InChI=1/C28H33N7O2/c1-19-13-15-22(16-14-19)35(26(36)18-34-25-12-8-7-11-24(25)30-32-34)27(23-17-33(3)31-20(23)2)28(37)29-21-9-5-4-6-10-21/h7-8,11-17,21,27H,4-6,9-10,18H2,1-3H3,(H,29,37)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.619 g/mol  logS: -5.47008  SlogP: 4.72614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293552  Sterimol/B1: 2.35888  Sterimol/B2: 2.60035  Sterimol/B3: 10.1329
  Sterimol/B4: 10.7995  Sterimol/L: 16.9013 
 
 Surface and Volume Properties
  Accessible surface: 814.095  Positive charged surface: 530.879  Negative charged surface: 283.215  Volume: 490.5
  Hydrophobic surface: 702.34  Hydrophilic surface: 111.755
 
 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.