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ASINEX-ZINC04848742

 MMsINC code: MMs00379144
Type: Neutral
Formula: C26H27N5O
SMILES:   O1CCN(CC1)c1ccc(cc1)C1=NNC(=Nc2c1cc(cc2)C(C)C)c1cccnc1
InChI:   InChI=1/C26H27N5O/c1-18(2)20-7-10-24-23(16-20)25(29-30-26(28-24)21-4-3-11-27-17-21)19-5-8-22(9-6-19)31-12-14-32-15-13-31/h3-11,16-18H,12-15H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -6.34309  SlogP: 4.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886051  Sterimol/B1: 2.4289  Sterimol/B2: 2.43854  Sterimol/B3: 5.41175
  Sterimol/B4: 12.4654  Sterimol/L: 17.2111 
 
 Surface and Volume Properties
  Accessible surface: 725.883  Positive charged surface: 524.437  Negative charged surface: 201.446  Volume: 423.625
  Hydrophobic surface: 598.893  Hydrophilic surface: 126.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.