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PUBCHEM-ZINC06078423

 MMsINC code: MMs03531466
Type: Neutral
Formula: C20H18Br2N4O
SMILES:   Brc1c(N(CC)CC)c(Br)cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C20H18Br2N4O/c1-3-26(4-2)18-14(21)10-12(19(27)17(18)22)9-13(11-23)20-24-15-7-5-6-8-16(15)25-20/h5-10,27H,3-4H2,1-2H3,(H,24,25)/b13-9-

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Potential Energy
Epot(MMFF94)=191.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.199 g/mol  logS: -6.6713  SlogP: 5.70388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827714  Sterimol/B1: 3.07213  Sterimol/B2: 3.5818  Sterimol/B3: 5.56224
  Sterimol/B4: 8.42747  Sterimol/L: 15.0126 
 
 Surface and Volume Properties
  Accessible surface: 605.847  Positive charged surface: 296.951  Negative charged surface: 308.897  Volume: 380.75
  Hydrophobic surface: 427.978  Hydrophilic surface: 177.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.