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PUBCHEM-ZINC01852860

 MMsINC code: MMs02826725
Type: Ionized
Formula: C17H23N2+
SMILES:   [NH+]1(CC(CCC1)Cc1c2c([nH]c1)cccc2)CC=C
InChI:   InChI=1/C17H22N2/c1-2-9-19-10-5-6-14(13-19)11-15-12-18-17-8-4-3-7-16(15)17/h2-4,7-8,12,14,18H,1,5-6,9-11,13H2/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -2.70825  SlogP: 2.19127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762121  Sterimol/B1: 3.2114  Sterimol/B2: 3.57264  Sterimol/B3: 3.85837
  Sterimol/B4: 5.13921  Sterimol/L: 16.5428 
 
 Surface and Volume Properties
  Accessible surface: 529.149  Positive charged surface: 369.905  Negative charged surface: 156.435  Volume: 283.75
  Hydrophobic surface: 417.344  Hydrophilic surface: 111.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02826724
PUBCHEM-ZINC01852860