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CHEMDIV-ZINC03660140

 MMsINC code: MMs00915623
Type: Neutral
Formula: C16H20BrN3O2
SMILES:   Brc1ccc(N2CC(CC2=O)C(=O)N2CCN(CC2)C)cc1
InChI:   InChI=1/C16H20BrN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.259 g/mol  logS: -2.47192  SlogP: 1.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111159  Sterimol/B1: 2.90617  Sterimol/B2: 4.08167  Sterimol/B3: 4.14198
  Sterimol/B4: 5.46475  Sterimol/L: 17.2498 
 
 Surface and Volume Properties
  Accessible surface: 560.36  Positive charged surface: 355.587  Negative charged surface: 204.773  Volume: 309.25
  Hydrophobic surface: 496.538  Hydrophilic surface: 63.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00915624
CHEMDIV-ZINC03660140