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ASINEX-ZINC04980408

 MMsINC code: MMs00420971
Type: Neutral
Formula: C25H26N4
SMILES:   n12nc(cc1N=C(C=C2N1CC(CCC1)C)c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H26N4/c1-18-10-12-21(13-11-18)23-15-24-26-22(20-8-4-3-5-9-20)16-25(29(24)27-23)28-14-6-7-19(2)17-28/h3-5,8-13,15-16,19H,6-7,14,17H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -6.74881  SlogP: 5.52322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443632  Sterimol/B1: 3.57017  Sterimol/B2: 4.17907  Sterimol/B3: 6.47431
  Sterimol/B4: 7.37336  Sterimol/L: 18.1086 
 
 Surface and Volume Properties
  Accessible surface: 694.596  Positive charged surface: 435.321  Negative charged surface: 259.276  Volume: 394.625
  Hydrophobic surface: 635.919  Hydrophilic surface: 58.677
 
 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.