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ASINEX-ZINC04980422

 MMsINC code: MMs00420976
Type: Neutral
Formula: C26H28N4
SMILES:   n12nc(cc1N=C(C=C2N1CC(CC(C1)C)C)c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H28N4/c1-18-9-11-22(12-10-18)24-14-25-27-23(21-7-5-4-6-8-21)15-26(30(25)28-24)29-16-19(2)13-20(3)17-29/h4-12,14-15,19-20H,13,16-17H2,1-3H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -6.95058  SlogP: 5.76922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626951  Sterimol/B1: 3.97441  Sterimol/B2: 4.52353  Sterimol/B3: 6.09062
  Sterimol/B4: 7.8184  Sterimol/L: 18.0108 
 
 Surface and Volume Properties
  Accessible surface: 705.426  Positive charged surface: 443.375  Negative charged surface: 262.051  Volume: 412.375
  Hydrophobic surface: 631.643  Hydrophilic surface: 73.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.