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PUBCHEM-ZINC05957870

 MMsINC code: MMs03460648
Type: Ionized
Formula: C18H20N3O+
SMILES:   O=C(NCC[NH+](C)C)c1c2ncc3c(c2ccc1)cccc3
InChI:   InChI=1/C18H19N3O/c1-21(2)11-10-19-18(22)16-9-5-8-15-14-7-4-3-6-13(14)12-20-17(15)16/h3-9,12H,10-11H2,1-2H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -3.87093  SlogP: 1.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365985  Sterimol/B1: 2.0905  Sterimol/B2: 3.9943  Sterimol/B3: 4.71102
  Sterimol/B4: 6.8259  Sterimol/L: 16.9233 
 
 Surface and Volume Properties
  Accessible surface: 556.565  Positive charged surface: 397.879  Negative charged surface: 141.581  Volume: 302.75
  Hydrophobic surface: 456.079  Hydrophilic surface: 100.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03460647
PUBCHEM-ZINC05957870