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CHEMBLOCK-ZINC04717676

 MMsINC code: MMs00572656
Type: Neutral
Formula: C17H21BrN2O
SMILES:   Brc1ccccc1NC(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C17H21BrN2O/c18-14-3-1-2-4-15(14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)/t11-,12+,13-,17-

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Potential Energy
Epot(MMFF94)=55.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.272 g/mol  logS: -5.34506  SlogP: 4.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904829  Sterimol/B1: 2.55691  Sterimol/B2: 3.56123  Sterimol/B3: 4.21826
  Sterimol/B4: 6.79307  Sterimol/L: 14.6288 
 
 Surface and Volume Properties
  Accessible surface: 527.196  Positive charged surface: 328.961  Negative charged surface: 198.236  Volume: 297.125
  Hydrophobic surface: 490.241  Hydrophilic surface: 36.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.