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ASINEX-ZINC00930722

 MMsINC code: MMs00224553
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1N(Cc2ccc(cc2)-c2ccccc2)C(=Nc2c1cc(NC(=O)C)cc2)CCC
InChI:   InChI=1/C26H25N3O2/c1-3-7-25-28-24-15-14-22(27-18(2)30)16-23(24)26(31)29(25)17-19-10-12-21(13-11-19)20-8-5-4-6-9-20/h4-6,8-16H,3,7,17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.21354  SlogP: 6.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779179  Sterimol/B1: 2.21009  Sterimol/B2: 2.92699  Sterimol/B3: 5.38207
  Sterimol/B4: 11.6137  Sterimol/L: 19.5994 
 
 Surface and Volume Properties
  Accessible surface: 716.044  Positive charged surface: 419.852  Negative charged surface: 283.728  Volume: 407.125
  Hydrophobic surface: 600.073  Hydrophilic surface: 115.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.