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ASINEX-ZINC00288189

 MMsINC code: MMs00109652
Type: Neutral
Formula: C13H17BrN2O2
SMILES:   Brc1ccc(OCC(=O)N2CCN(CC2)C)cc1
InChI:   InChI=1/C13H17BrN2O2/c1-15-6-8-16(9-7-15)13(17)10-18-12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.195 g/mol  logS: -2.63896  SlogP: 1.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352692  Sterimol/B1: 2.5571  Sterimol/B2: 2.96884  Sterimol/B3: 3.96859
  Sterimol/B4: 5.27317  Sterimol/L: 17.033 
 
 Surface and Volume Properties
  Accessible surface: 517.392  Positive charged surface: 327.044  Negative charged surface: 190.348  Volume: 265
  Hydrophobic surface: 472.142  Hydrophilic surface: 45.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00109653
ASINEX-ZINC00288189