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ENAMINE-ZINC05644263

 MMsINC code: MMs01630802
Type: Ionized
Formula: C17H20BrClN3O2+
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CC[NH+](CC2)CC)cc1
InChI:   InChI=1/C17H19BrClN3O2/c1-2-21-7-9-22(10-8-21)14-4-3-12(11-13(14)19)20-17(23)15-5-6-16(18)24-15/h3-6,11H,2,7-10H2,1H3,(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=90.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.723 g/mol  logS: -5.51934  SlogP: 2.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281664  Sterimol/B1: 3.11989  Sterimol/B2: 3.81679  Sterimol/B3: 3.89455
  Sterimol/B4: 5.16526  Sterimol/L: 20.3068 
 
 Surface and Volume Properties
  Accessible surface: 631.003  Positive charged surface: 352.132  Negative charged surface: 278.871  Volume: 347.125
  Hydrophobic surface: 524.291  Hydrophilic surface: 106.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01630801
ENAMINE-ZINC05644263