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PUBCHEM-ZINC01852985

 MMsINC code: MMs02826812
Type: Ionized
Formula: C16H20N3+
SMILES:   [NH+]1(CCCCC1)CCc1c2cc(ccc2[nH]c1)C#N
InChI:   InChI=1/C16H19N3/c17-11-13-4-5-16-15(10-13)14(12-18-16)6-9-19-7-2-1-3-8-19/h4-5,10,12,18H,1-3,6-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.357 g/mol  logS: -2.68839  SlogP: 1.65085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714863  Sterimol/B1: 3.00976  Sterimol/B2: 3.69605  Sterimol/B3: 5.258
  Sterimol/B4: 6.03108  Sterimol/L: 14.7462 
 
 Surface and Volume Properties
  Accessible surface: 516.201  Positive charged surface: 360.27  Negative charged surface: 150.648  Volume: 271.125
  Hydrophobic surface: 371.178  Hydrophilic surface: 145.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02826811
PUBCHEM-ZINC01852985