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ENAMINE-ZINC06602177

 MMsINC code: MMs01683318
Type: Neutral
Formula: C15H21BrN2O2
SMILES:   BrC=1C=CC(=O)N(C=1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C15H21BrN2O2/c1-10-4-3-5-13(11(10)2)17-14(19)9-18-8-12(16)6-7-15(18)20/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,17,19)/t10-,11+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.249 g/mol  logS: -4.10413  SlogP: 2.6709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666162  Sterimol/B1: 3.06511  Sterimol/B2: 3.24492  Sterimol/B3: 3.76893
  Sterimol/B4: 5.80287  Sterimol/L: 15.6617 
 
 Surface and Volume Properties
  Accessible surface: 549.267  Positive charged surface: 309.014  Negative charged surface: 240.253  Volume: 297
  Hydrophobic surface: 440.106  Hydrophilic surface: 109.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.