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ENAMINE-ZINC05644263

 MMsINC code: MMs01630801
Type: Neutral
Formula: C17H19BrClN3O2
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c(N2CCN(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)

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Potential Energy
Epot(MMFF94)=135.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.715 g/mol  logS: -5.54373  SlogP: 4.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412303  Sterimol/B1: 2.12088  Sterimol/B2: 4.33235  Sterimol/B3: 4.48554
  Sterimol/B4: 4.93714  Sterimol/L: 20.5754 
 
 Surface and Volume Properties
  Accessible surface: 630.637  Positive charged surface: 346.226  Negative charged surface: 284.412  Volume: 339.625
  Hydrophobic surface: 543.128  Hydrophilic surface: 87.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01630802
ENAMINE-ZINC05644263