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CHEMDIV-ZINC04877720

 MMsINC code: MMs00959657
Type: Neutral
Formula: C18H17BrN2O2
SMILES:   Brc1cc2C3NC(=O)N(Cc4ccccc4)C(Oc2cc1)(C3)C
InChI:   InChI=1/C18H17BrN2O2/c1-18-10-15(14-9-13(19)7-8-16(14)23-18)20-17(22)21(18)11-12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3,(H,20,22)/t15-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=27.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.25 g/mol  logS: -5.05753  SlogP: 4.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352973  Sterimol/B1: 2.42677  Sterimol/B2: 2.45427  Sterimol/B3: 6.11183
  Sterimol/B4: 9.14939  Sterimol/L: 11.7412 
 
 Surface and Volume Properties
  Accessible surface: 521.949  Positive charged surface: 279.863  Negative charged surface: 242.086  Volume: 313.25
  Hydrophobic surface: 441.636  Hydrophilic surface: 80.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.