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CHEMSTAR-ZINC03114526

 MMsINC code: MMs01083509
Type: Neutral
Formula: C18H24BrN2O3P
SMILES:   Brc1cc(ccc1)C(P(OC(CC)C)(OC(CC)C)=O)C(C#N)C#N
InChI:   InChI=1/C18H24BrN2O3P/c1-5-13(3)23-25(22,24-14(4)6-2)18(16(11-20)12-21)15-8-7-9-17(19)10-15/h7-10,13-14,16,18H,5-6H2,1-4H3/t13-,14-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=45.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.279 g/mol  logS: -4.69327  SlogP: 5.00217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320713  Sterimol/B1: 2.44823  Sterimol/B2: 4.94929  Sterimol/B3: 6.2648
  Sterimol/B4: 6.69212  Sterimol/L: 13.8068 
 
 Surface and Volume Properties
  Accessible surface: 598.494  Positive charged surface: 320.65  Negative charged surface: 277.844  Volume: 374
  Hydrophobic surface: 418.414  Hydrophilic surface: 180.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.