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ASINEX-ZINC04980406

 MMsINC code: MMs00420970
Type: Neutral
Formula: C25H26N4
SMILES:   n12nc(cc1N=C(C=C2N1CCCCC1C)c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H26N4/c1-18-11-13-21(14-12-18)23-16-24-26-22(20-9-4-3-5-10-20)17-25(29(24)27-23)28-15-7-6-8-19(28)2/h3-5,9-14,16-17,19H,6-8,15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.87425  SlogP: 5.66572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05192  Sterimol/B1: 3.89567  Sterimol/B2: 4.00721  Sterimol/B3: 4.58742
  Sterimol/B4: 8.42335  Sterimol/L: 18.5512 
 
 Surface and Volume Properties
  Accessible surface: 668.328  Positive charged surface: 414.334  Negative charged surface: 253.993  Volume: 395.375
  Hydrophobic surface: 622.53  Hydrophilic surface: 45.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.