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ASINEX-ZINC00228269

 MMsINC code: MMs00094761
Type: Neutral
Formula: C14H18N3+
SMILES:   [nH+]1c2n(cc1C(C)(C)C)-c1c(N2C)cccc1
InChI:   InChI=1/C14H17N3/c1-14(2,3)12-9-17-11-8-6-5-7-10(11)16(4)13(17)15-12/h5-9H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.319 g/mol  logS: -3.30879  SlogP: 2.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655298  Sterimol/B1: 2.25526  Sterimol/B2: 3.82942  Sterimol/B3: 4.95341
  Sterimol/B4: 5.58206  Sterimol/L: 13.5297 
 
 Surface and Volume Properties
  Accessible surface: 462.364  Positive charged surface: 342.177  Negative charged surface: 120.187  Volume: 241.75
  Hydrophobic surface: 368.549  Hydrophilic surface: 93.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00094762
ASINEX-ZINC00228269