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NANOSIN-ZINC04427814

 MMsINC code: MMs02207310
Type: Neutral
Formula: C27H24BrFN2O2
SMILES:   Brc1ccc(cc1)\C=C/1\N=C(N(C\1=O)c1ccc(OCCCCC)cc1)c1ccccc1F
InChI:   InChI=1/C27H24BrFN2O2/c1-2-3-6-17-33-22-15-13-21(14-16-22)31-26(23-7-4-5-8-24(23)29)30-25(27(31)32)18-19-9-11-20(28)12-10-19/h4-5,7-16,18H,2-3,6,17H2,1H3/b25-18-

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Potential Energy
Epot(MMFF94)=133.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.403 g/mol  logS: -9.21424  SlogP: 6.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03033  Sterimol/B1: 2.48803  Sterimol/B2: 4.15288  Sterimol/B3: 5.12354
  Sterimol/B4: 8.13565  Sterimol/L: 24.6126 
 
 Surface and Volume Properties
  Accessible surface: 796.711  Positive charged surface: 431.789  Negative charged surface: 364.921  Volume: 448.375
  Hydrophobic surface: 725.086  Hydrophilic surface: 71.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.