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PUBCHEM-ZINC02850520

 MMsINC code: MMs02937933
Type: Neutral
Formula: C17H19BrN2O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1N1CCC(CC1)C
InChI:   InChI=1/C17H19BrN2O2/c1-12-8-10-20(11-9-12)14-5-3-2-4-13(14)19-17(21)15-6-7-16(18)22-15/h2-7,12H,8-11H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=102.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.255 g/mol  logS: -5.70487  SlogP: 4.5307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887145  Sterimol/B1: 3.57084  Sterimol/B2: 3.74762  Sterimol/B3: 4.26514
  Sterimol/B4: 9.12186  Sterimol/L: 13.9938 
 
 Surface and Volume Properties
  Accessible surface: 576.449  Positive charged surface: 323.99  Negative charged surface: 252.459  Volume: 313.875
  Hydrophobic surface: 507.853  Hydrophilic surface: 68.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.