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CHEMBRIDGE-ZINC00679588

 MMsINC code: MMs00639972
Type: Ionized
Formula: C16H19BrN3O2+
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.251 g/mol  logS: -4.45784  SlogP: 1.6291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026942  Sterimol/B1: 2.41767  Sterimol/B2: 4.26788  Sterimol/B3: 4.47423
  Sterimol/B4: 4.71478  Sterimol/L: 18.7658 
 
 Surface and Volume Properties
  Accessible surface: 591.541  Positive charged surface: 364.654  Negative charged surface: 226.888  Volume: 316.875
  Hydrophobic surface: 486.269  Hydrophilic surface: 105.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00639971
CHEMBRIDGE-ZINC00679588