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CHEMDIV-ZINC04757157

 MMsINC code: MMs00947105
Type: Neutral
Formula: C26H32FN3O4
SMILES:   Fc1ccc(cc1)C1N(C(=O)CCC1C(=O)NCCCN1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C26H32FN3O4/c1-33-22-9-7-21(8-10-22)30-24(31)12-11-23(25(30)19-3-5-20(27)6-4-19)26(32)28-13-2-14-29-15-17-34-18-16-29/h3-10,23,25H,2,11-18H2,1H3,(H,28,32)/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.557 g/mol  logS: -4.14696  SlogP: 3.2526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571986  Sterimol/B1: 2.50052  Sterimol/B2: 4.99714  Sterimol/B3: 5.84185
  Sterimol/B4: 6.79417  Sterimol/L: 22.6325 
 
 Surface and Volume Properties
  Accessible surface: 769.191  Positive charged surface: 581.612  Negative charged surface: 187.578  Volume: 445.375
  Hydrophobic surface: 689.556  Hydrophilic surface: 79.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00947106
CHEMDIV-ZINC04757157