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PUBCHEM-ZINC03780178

 MMsINC code: MMs03075863
Type: Neutral
Formula: C16H23BrN2O3
SMILES:   Brc1cc(C(=O)NCC2N(CCC2)CC)c(OC)c(OC)c1
InChI:   InChI=1/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.275 g/mol  logS: -3.49964  SlogP: 2.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273383  Sterimol/B1: 3.02117  Sterimol/B2: 3.03546  Sterimol/B3: 3.27785
  Sterimol/B4: 8.09695  Sterimol/L: 16.6877 
 
 Surface and Volume Properties
  Accessible surface: 600.114  Positive charged surface: 417.372  Negative charged surface: 182.742  Volume: 323.875
  Hydrophobic surface: 536.648  Hydrophilic surface: 63.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03075864
PUBCHEM-ZINC03780178