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PUBCHEM-ZINC05739857

 MMsINC code: MMs03367820
Type: Neutral
Formula: C19H21BrN4
SMILES:   Brc1cc(Nc2nc(nc3c2cccc3)CCN(C)C)ccc1C
InChI:   InChI=1/C19H21BrN4/c1-13-8-9-14(12-16(13)20)21-19-15-6-4-5-7-17(15)22-18(23-19)10-11-24(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.309 g/mol  logS: -5.0816  SlogP: 4.54839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939429  Sterimol/B1: 3.60316  Sterimol/B2: 3.70469  Sterimol/B3: 4.30039
  Sterimol/B4: 9.37082  Sterimol/L: 15.1488 
 
 Surface and Volume Properties
  Accessible surface: 605.137  Positive charged surface: 380.5  Negative charged surface: 219.77  Volume: 347.125
  Hydrophobic surface: 562.411  Hydrophilic surface: 42.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03367821
PUBCHEM-ZINC05739857