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PUBCHEM-ZINC06523791

 MMsINC code: MMs03781845
Type: Ionized
Formula: C18H20N3O+
SMILES:   O=C(NCC[NH2+]CC)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C18H19N3O/c1-2-19-10-11-20-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)21-17(14)15/h3-9,12,19H,2,10-11H2,1H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -4.03599  SlogP: 1.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028245  Sterimol/B1: 2.85117  Sterimol/B2: 3.7381  Sterimol/B3: 5.28555
  Sterimol/B4: 7.1298  Sterimol/L: 16.5406 
 
 Surface and Volume Properties
  Accessible surface: 567.992  Positive charged surface: 373.655  Negative charged surface: 183.23  Volume: 302.125
  Hydrophobic surface: 457.736  Hydrophilic surface: 110.256
 
 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:


MMs03781844
PUBCHEM-ZINC06523791