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PUBCHEM-ZINC04118696

 MMsINC code: MMs03092794
Type: Neutral
Formula: C26H32FN3O3
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C26H32FN3O3/c1-3-29-14-6-7-20(29)17-28-25(31)23-21-8-4-5-9-22(21)26(32)30(15-16-33-2)24(23)18-10-12-19(27)13-11-18/h4-5,8-13,20,23-24H,3,6-7,14-17H2,1-2H3,(H,28,31)/t20-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.558 g/mol  logS: -4.63902  SlogP: 3.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235578  Sterimol/B1: 3.88108  Sterimol/B2: 4.95047  Sterimol/B3: 7.00763
  Sterimol/B4: 8.31944  Sterimol/L: 15.8648 
 
 Surface and Volume Properties
  Accessible surface: 733.617  Positive charged surface: 520.757  Negative charged surface: 212.86  Volume: 442.125
  Hydrophobic surface: 672.399  Hydrophilic surface: 61.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03092795
PUBCHEM-ZINC04118696