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PUBCHEM-ZINC00373032

 MMsINC code: MMs02666224
Type: Neutral
Formula: C14H18BrN3O2
SMILES:   Brc1cc(C(=O)NN=C2CCN(CC2)CC)c(O)cc1
InChI:   InChI=1/C14H18BrN3O2/c1-2-18-7-5-11(6-8-18)16-17-14(20)12-9-10(15)3-4-13(12)19/h3-4,9,19H,2,5-8H2,1H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.221 g/mol  logS: -2.93527  SlogP: 2.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03415  Sterimol/B1: 3.10232  Sterimol/B2: 3.46334  Sterimol/B3: 4.25276
  Sterimol/B4: 6.30055  Sterimol/L: 15.9322 
 
 Surface and Volume Properties
  Accessible surface: 554.997  Positive charged surface: 323.892  Negative charged surface: 231.105  Volume: 284.25
  Hydrophobic surface: 431.802  Hydrophilic surface: 123.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02666225
PUBCHEM-ZINC00373032