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IBS-ZINC05483208

 MMsINC code: MMs01952445
Type: Ionized
Formula: C19H22N3O+
SMILES:   o1c(nnc1C[NH+](Cc1ccccc1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O/c1-3-22(13-16-7-5-4-6-8-16)14-18-20-21-19(23-18)17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.59982  SlogP: 3.18282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056812  Sterimol/B1: 2.37398  Sterimol/B2: 2.54509  Sterimol/B3: 4.91784
  Sterimol/B4: 8.17361  Sterimol/L: 17.2265 
 
 Surface and Volume Properties
  Accessible surface: 593.864  Positive charged surface: 365.607  Negative charged surface: 228.258  Volume: 325.25
  Hydrophobic surface: 497.543  Hydrophilic surface: 96.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01952444
IBS-ZINC05483208