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PUBCHEM-ZINC04409440

 MMsINC code: MMs03119833
Type: Neutral
Formula: C17H20BrN3O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C17H20BrN3O2/c1-2-20-9-11-21(12-10-20)14-5-3-13(4-6-14)19-17(22)15-7-8-16(18)23-15/h3-8H,2,9-12H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=133.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.27 g/mol  logS: -4.80944  SlogP: 3.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346974  Sterimol/B1: 2.29688  Sterimol/B2: 3.53822  Sterimol/B3: 4.2814
  Sterimol/B4: 4.75275  Sterimol/L: 20.6862 
 
 Surface and Volume Properties
  Accessible surface: 612.287  Positive charged surface: 364.671  Negative charged surface: 247.616  Volume: 325.875
  Hydrophobic surface: 521.188  Hydrophilic surface: 91.099
 
 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


MMs03119834
PUBCHEM-ZINC04409440