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PUBCHEM-ZINC06616563

 MMsINC code: MMs03821834
Type: Ionized
Formula: C20H22N3+
SMILES:   [NH+]1(CCNCC1)C(c1cc2c(cc1)cccc2)c1ncccc1
InChI:   InChI=1/C20H21N3/c1-2-6-17-15-18(9-8-16(17)5-1)20(19-7-3-4-10-22-19)23-13-11-21-12-14-23/h1-10,15,20-21H,11-14H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.417 g/mol  logS: -3.68828  SlogP: 1.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165652  Sterimol/B1: 3.8637  Sterimol/B2: 4.2932  Sterimol/B3: 5.29089
  Sterimol/B4: 6.77614  Sterimol/L: 14.4686 
 
 Surface and Volume Properties
  Accessible surface: 564.337  Positive charged surface: 396.776  Negative charged surface: 157.882  Volume: 320.125
  Hydrophobic surface: 520.634  Hydrophilic surface: 43.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03821833
PUBCHEM-ZINC06616563