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ASINEX-ZINC04230780

MMsINC code: MMs00320177

Type: Ionized
Formula: C19H25N6O+
SMILES:   O1CC[NH+](CC1)C(c1cc2c(nccc2)cc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C19H24N6O/c1-19(2,3)25-18(21-22-23-25)17(24-9-11-26-12-10-24)15-6-7-16-14(13-15)5-4-8-20-16/h4-8,13,17H,9-12H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.7265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.45 g/mol  logS: -2.5379  SlogP: 1.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211234  Sterimol/B1: 2.54919  Sterimol/B2: 4.11799  Sterimol/B3: 6.00412
  Sterimol/B4: 8.3691  Sterimol/L: 13.7698 
 
 Surface and Volume Properties
  Accessible surface: 590.872  Positive charged surface: 400.351  Negative charged surface: 153.655  Volume: 352
  Hydrophobic surface: 478.904  Hydrophilic surface: 111.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00320176
ASINEX-ZINC04230780