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PUBCHEM-ZINC03686142

 MMsINC code: MMs03041497
Type: Ionized
Formula: C21H27N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1cc(ccc1)C)c(ccc2C)C
InChI:   InChI=1/C21H26N2/c1-14-7-6-8-17(13-14)21-18(9-4-5-12-22)19-15(2)10-11-16(3)20(19)23-21/h6-8,10-11,13,23H,4-5,9,12,22H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.461 g/mol  logS: -5.28381  SlogP: 4.32473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147272  Sterimol/B1: 2.38185  Sterimol/B2: 2.40231  Sterimol/B3: 6.03786
  Sterimol/B4: 10.2575  Sterimol/L: 13.8133 
 
 Surface and Volume Properties
  Accessible surface: 613.925  Positive charged surface: 435.912  Negative charged surface: 173.495  Volume: 340.125
  Hydrophobic surface: 521.029  Hydrophilic surface: 92.896
 
 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:


MMs03041496
PUBCHEM-ZINC03686142