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CHEMDIV-ZINC04757255

 MMsINC code: MMs00947206
Type: Neutral
Formula: C28H36FN3O3
SMILES:   Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NCCCN1CCC(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C28H36FN3O3/c1-20-14-18-31(19-15-20)17-3-16-30-28(34)25-12-13-26(33)32(23-8-10-24(35-2)11-9-23)27(25)21-4-6-22(29)7-5-21/h4-11,20,25,27H,3,12-19H2,1-2H3,(H,30,34)/t25-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.612 g/mol  logS: -5.12485  SlogP: 4.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923654  Sterimol/B1: 4.66227  Sterimol/B2: 4.69682  Sterimol/B3: 4.94229
  Sterimol/B4: 7.05455  Sterimol/L: 20.6882 
 
 Surface and Volume Properties
  Accessible surface: 782.301  Positive charged surface: 582.702  Negative charged surface: 199.599  Volume: 467.25
  Hydrophobic surface: 701.547  Hydrophilic surface: 80.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00947207
CHEMDIV-ZINC04757255