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ASINEX-ZINC04964575

 MMsINC code: MMs00413956
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(N1CCCN(CC1)c1nc2c(cc1C#N)c(cc(c2)C)C)c1ccc(cc1)CC
InChI:   InChI=1/C26H28N4O/c1-4-20-6-8-21(9-7-20)26(31)30-11-5-10-29(12-13-30)25-22(17-27)16-23-19(3)14-18(2)15-24(23)28-25/h6-9,14-16H,4-5,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.68509  SlogP: 4.63819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653533  Sterimol/B1: 2.17696  Sterimol/B2: 3.86265  Sterimol/B3: 6.40449
  Sterimol/B4: 8.65573  Sterimol/L: 19.1786 
 
 Surface and Volume Properties
  Accessible surface: 712.473  Positive charged surface: 456.981  Negative charged surface: 250.432  Volume: 421
  Hydrophobic surface: 579.85  Hydrophilic surface: 132.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.