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KEYORGANICS-ZINC01399420

 MMsINC code: MMs02105461
Type: Neutral
Formula: C18H22N3+
SMILES:   [nH+]1c2c(n(Cc3cc(ccc3C)C)c1NCC)cccc2
InChI:   InChI=1/C18H21N3/c1-4-19-18-20-16-7-5-6-8-17(16)21(18)12-15-11-13(2)9-10-14(15)3/h5-11H,4,12H2,1-3H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -5.11535  SlogP: 3.81874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313939  Sterimol/B1: 2.38946  Sterimol/B2: 3.98517  Sterimol/B3: 5.64325
  Sterimol/B4: 8.7657  Sterimol/L: 13.5809 
 
 Surface and Volume Properties
  Accessible surface: 545.291  Positive charged surface: 366.435  Negative charged surface: 178.856  Volume: 300.5
  Hydrophobic surface: 485.149  Hydrophilic surface: 60.142
 
 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


MMs02105462
KEYORGANICS-ZINC01399420