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PUBCHEM-ZINC01852997

 MMsINC code: MMs02826826
Type: Ionized
Formula: C16H22N3+
SMILES:   [NH+](Cc1c2cc(ccc2[nH]c1)C#N)(CCC)CCC
InChI:   InChI=1/C16H21N3/c1-3-7-19(8-4-2)12-14-11-18-16-6-5-13(10-17)9-15(14)16/h5-6,9,11,18H,3-4,7-8,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.373 g/mol  logS: -2.93073  SlogP: 2.51088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205667  Sterimol/B1: 2.25321  Sterimol/B2: 2.54676  Sterimol/B3: 5.50584
  Sterimol/B4: 8.8558  Sterimol/L: 12.0891 
 
 Surface and Volume Properties
  Accessible surface: 533.897  Positive charged surface: 358.015  Negative charged surface: 172.866  Volume: 283.875
  Hydrophobic surface: 355.027  Hydrophilic surface: 178.87
 
 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:


MMs02826825
PUBCHEM-ZINC01852997