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CHEMBRIDGE-ZINC01004365

 MMsINC code: MMs00651633
Type: Neutral
Formula: C17H18BrN3O3
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1
InChI:   InChI=1/C17H18BrN3O3/c1-12(22)20-8-10-21(11-9-20)14-4-2-13(3-5-14)19-17(23)15-6-7-16(18)24-15/h2-7H,8-11H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=135.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.253 g/mol  logS: -4.65828  SlogP: 2.9629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278346  Sterimol/B1: 2.4678  Sterimol/B2: 3.64675  Sterimol/B3: 4.3991
  Sterimol/B4: 4.46812  Sterimol/L: 20.2101 
 
 Surface and Volume Properties
  Accessible surface: 612.256  Positive charged surface: 335.68  Negative charged surface: 276.576  Volume: 326.75
  Hydrophobic surface: 507.623  Hydrophilic surface: 104.633
 
 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: no related molecules available.