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PUBCHEM-ZINC02548104

 MMsINC code: MMs02899040
Type: Ionized
Formula: C17H25BrN5+
SMILES:   Brc1cc2c(ncnc2NCCCC[NH+]2CCN(CC2)C)cc1
InChI:   InChI=1/C17H24BrN5/c1-22-8-10-23(11-9-22)7-3-2-6-19-17-15-12-14(18)4-5-16(15)20-13-21-17/h4-5,12-13H,2-3,6-11H2,1H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.326 g/mol  logS: -3.6563  SlogP: 1.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225465  Sterimol/B1: 3.24976  Sterimol/B2: 3.33956  Sterimol/B3: 4.63342
  Sterimol/B4: 6.30916  Sterimol/L: 20.2863 
 
 Surface and Volume Properties
  Accessible surface: 643.299  Positive charged surface: 467.487  Negative charged surface: 169.557  Volume: 346.5
  Hydrophobic surface: 533.478  Hydrophilic surface: 109.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02899039
PUBCHEM-ZINC02548104