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NCID-ZINC05011326

 MMsINC code: MMs02427705
Type: Neutral
Formula: C27H36F3N3OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOC(CC)CC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C27H36F3N3OS/c1-3-22(4-2)34-19-18-32-16-14-31(15-17-32)12-7-13-33-23-8-5-6-9-25(23)35-26-11-10-21(20-24(26)33)27(28,29)30/h5-6,8-11,20,22H,3-4,7,12-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.665 g/mol  logS: -6.14374  SlogP: 6.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652358  Sterimol/B1: 2.41084  Sterimol/B2: 6.35591  Sterimol/B3: 6.53352
  Sterimol/B4: 6.55982  Sterimol/L: 20.416 
 
 Surface and Volume Properties
  Accessible surface: 795.77  Positive charged surface: 509.714  Negative charged surface: 286.056  Volume: 483.625
  Hydrophobic surface: 616.76  Hydrophilic surface: 179.01
 
 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


MMs02427706
NCID-ZINC05011326