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PUBCHEM-ZINC06616569

 MMsINC code: MMs03821840
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6356 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: 0.165574  Sterimol/B1: 3.86148  Sterimol/B2: 4.29101  Sterimol/B3: 5.29394
  Sterimol/B4: 6.76759  Sterimol/L: 14.4617 
 
 Surface and Volume Properties
  Accessible surface: 558.699  Positive charged surface: 392.575  Negative charged surface: 156.677  Volume: 320.375
  Hydrophobic surface: 516.758  Hydrophilic surface: 41.941
 
 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:


MMs03821839
PUBCHEM-ZINC06616569