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IBS-ZINC02425896

 MMsINC code: MMs01860083
Type: Neutral
Formula: C20H17BrN4O
SMILES:   Brc1cc2c3ncnc(N4CCN(CC4)c4ccccc4)c3oc2cc1
InChI:   InChI=1/C20H17BrN4O/c21-14-6-7-17-16(12-14)18-19(26-17)20(23-13-22-18)25-10-8-24(9-11-25)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2

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Potential Energy
Epot(MMFF94)=184.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.287 g/mol  logS: -6.7482  SlogP: 4.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320462  Sterimol/B1: 2.97905  Sterimol/B2: 3.43093  Sterimol/B3: 3.57324
  Sterimol/B4: 6.95151  Sterimol/L: 19.6573 
 
 Surface and Volume Properties
  Accessible surface: 617.552  Positive charged surface: 358.951  Negative charged surface: 253.253  Volume: 344.25
  Hydrophobic surface: 520.681  Hydrophilic surface: 96.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.