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ENAMINE-ZINC04863235

 MMsINC code: MMs01558021
Type: Ionized
Formula: C21H23BrN3O+
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC23CC[NH+](CC3)C)cccc1
InChI:   InChI=1/C21H22BrN3O/c1-24-12-10-21(11-13-24)25-19(17-4-2-3-5-20(17)26-21)14-18(23-25)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=61.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.339 g/mol  logS: -5.12754  SlogP: 3.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175766  Sterimol/B1: 2.46464  Sterimol/B2: 3.18183  Sterimol/B3: 4.84556
  Sterimol/B4: 9.95728  Sterimol/L: 15.8967 
 
 Surface and Volume Properties
  Accessible surface: 625.518  Positive charged surface: 388.788  Negative charged surface: 236.73  Volume: 369.75
  Hydrophobic surface: 571.617  Hydrophilic surface: 53.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01558020
ENAMINE-ZINC04863235