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PUBCHEM-ZINC06390053

 MMsINC code: MMs03702203
Type: Ionized
Formula: C22H22N3+
SMILES:   [NH2+]1CCc2c([nH]c3c2cc(cc3C)C)C1c1c2c(ncc1)cccc2
InChI:   InChI=1/C22H21N3/c1-13-11-14(2)20-18(12-13)17-8-10-24-21(22(17)25-20)16-7-9-23-19-6-4-3-5-15(16)19/h3-7,9,11-12,21,24-25H,8,10H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.439 g/mol  logS: -4.71851  SlogP: 3.63731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102649  Sterimol/B1: 4.27154  Sterimol/B2: 4.97337  Sterimol/B3: 5.3968
  Sterimol/B4: 5.85983  Sterimol/L: 16.7205 
 
 Surface and Volume Properties
  Accessible surface: 591.657  Positive charged surface: 406.231  Negative charged surface: 177.393  Volume: 338.75
  Hydrophobic surface: 524.878  Hydrophilic surface: 66.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03702202
PUBCHEM-ZINC06390053