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NCID-ZINC01573332

 MMsINC code: MMs02232806
Type: Neutral
Formula: C14H20N3+
SMILES:   [nH+]1c2c(cc(cc2)C)c(N(C)C)cc1N(C)C
InChI:   InChI=1/C14H19N3/c1-10-6-7-12-11(8-10)13(16(2)3)9-14(15-12)17(4)5/h6-9H,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -2.58903  SlogP: 2.09432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616137  Sterimol/B1: 3.21401  Sterimol/B2: 3.62918  Sterimol/B3: 3.76913
  Sterimol/B4: 6.85056  Sterimol/L: 13.2523 
 
 Surface and Volume Properties
  Accessible surface: 484.099  Positive charged surface: 401.407  Negative charged surface: 78.5724  Volume: 253.375
  Hydrophobic surface: 462.963  Hydrophilic surface: 21.136
 
 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


MMs02232807
NCID-ZINC01573332