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PUBCHEM-ZINC03687036

 MMsINC code: MMs03041797
Type: Ionized
Formula: C21H27N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)C)CC
InChI:   InChI=1/C21H26N2/c1-3-16-9-12-20-19(14-16)18(6-4-5-13-22)21(23-20)17-10-7-15(2)8-11-17/h7-12,14,23H,3-6,13,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.461 g/mol  logS: -5.63856  SlogP: 4.27026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783049  Sterimol/B1: 2.9881  Sterimol/B2: 4.36587  Sterimol/B3: 5.79408
  Sterimol/B4: 7.08622  Sterimol/L: 16.6378 
 
 Surface and Volume Properties
  Accessible surface: 631.819  Positive charged surface: 462.504  Negative charged surface: 165.263  Volume: 340.875
  Hydrophobic surface: 506.255  Hydrophilic surface: 125.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03041796
PUBCHEM-ZINC03687036