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IBS-ZINC02202175

 MMsINC code: MMs01801020
Type: Neutral
Formula: C24H33N2+
SMILES:   [nH+]1c2c(n(CCCCC)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C24H32N2/c1-5-6-9-16-26-23-11-8-7-10-22(23)25-24(26)19(4)21-14-12-20(13-15-21)17-18(2)3/h7-8,10-15,18-19H,5-6,9,16-17H2,1-4H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.542 g/mol  logS: -7.08972  SlogP: 6.26227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146205  Sterimol/B1: 2.35565  Sterimol/B2: 3.38166  Sterimol/B3: 6.00364
  Sterimol/B4: 11.0032  Sterimol/L: 17.9202 
 
 Surface and Volume Properties
  Accessible surface: 698.539  Positive charged surface: 489.533  Negative charged surface: 209.006  Volume: 397.125
  Hydrophobic surface: 591.451  Hydrophilic surface: 107.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01801021
IBS-ZINC02202175