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CHEMBRIDGE-ZINC00301893

 MMsINC code: MMs00604094
Type: Neutral
Formula: C18H22N3+
SMILES:   [nH+]1c2c(n(CCC)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C18H21N3/c1-4-13-21-17-8-6-5-7-16(17)19-18(21)14-9-11-15(12-10-14)20(2)3/h5-12H,4,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -4.81625  SlogP: 3.8648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709772  Sterimol/B1: 2.23291  Sterimol/B2: 3.17587  Sterimol/B3: 3.81935
  Sterimol/B4: 8.99786  Sterimol/L: 16.0654 
 
 Surface and Volume Properties
  Accessible surface: 561.593  Positive charged surface: 418.583  Negative charged surface: 143.01  Volume: 303.75
  Hydrophobic surface: 493.152  Hydrophilic surface: 68.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00604095
CHEMBRIDGE-ZINC00301893