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IBS-ZINC00497932

 MMsINC code: MMs01740347
Type: Neutral
Formula: C18H20N3+
SMILES:   [nH+]1c2c(n(C)c1\C=N\c1c(cc(cc1C)C)C)cccc2
InChI:   InChI=1/C18H19N3/c1-12-9-13(2)18(14(3)10-12)19-11-17-20-15-7-5-6-8-16(15)21(17)4/h5-11H,1-4H3/p+1/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.379 g/mol  logS: -4.22562  SlogP: 4.02746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112117  Sterimol/B1: 4.18066  Sterimol/B2: 4.75775  Sterimol/B3: 4.83472
  Sterimol/B4: 4.8734  Sterimol/L: 16.9113 
 
 Surface and Volume Properties
  Accessible surface: 560.704  Positive charged surface: 374.141  Negative charged surface: 186.563  Volume: 301.125
  Hydrophobic surface: 492.234  Hydrophilic surface: 68.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01740348
IBS-ZINC00497932