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IBS-ZINC04906012

 MMsINC code: MMs01907238
Type: Neutral
Formula: C23H24Cl2N3+
SMILES:   Clc1cc(ccc1Cl)/C(=N/N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2)/C
InChI:   InChI=1/C23H23Cl2N3/c1-17(19-9-10-22(24)23(25)15-19)26-28-13-11-27(12-14-28)16-20-7-4-6-18-5-2-3-8-21(18)20/h2-10,15H,11-14,16H2,1H3/p+1/b26-17-

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Potential Energy
Epot(MMFF94)=112.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.372 g/mol  logS: -6.70149  SlogP: 4.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130865  Sterimol/B1: 2.29622  Sterimol/B2: 3.49977  Sterimol/B3: 6.61572
  Sterimol/B4: 7.5285  Sterimol/L: 17.1166 
 
 Surface and Volume Properties
  Accessible surface: 685.454  Positive charged surface: 387.608  Negative charged surface: 289.146  Volume: 398.875
  Hydrophobic surface: 664.014  Hydrophilic surface: 21.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01907239
IBS-ZINC04906012