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NIH-ZINC06530380

 MMsINC code: MMs02538930
Type: Neutral
Formula: C26H31FN4O4
SMILES:   Fc1ccc(NC(=O)N(CC2=Cc3c(NC2=O)cc2OCCOc2c3)CCCN(CC)CC)cc1
InChI:   InChI=1/C26H31FN4O4/c1-3-30(4-2)10-5-11-31(26(33)28-21-8-6-20(27)7-9-21)17-19-14-18-15-23-24(35-13-12-34-23)16-22(18)29-25(19)32/h6-9,14-16H,3-5,10-13,17H2,1-2H3,(H,28,33)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.556 g/mol  logS: -5.2551  SlogP: 4.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07777  Sterimol/B1: 2.28045  Sterimol/B2: 4.54969  Sterimol/B3: 6.0633
  Sterimol/B4: 9.36182  Sterimol/L: 19.8635 
 
 Surface and Volume Properties
  Accessible surface: 803.536  Positive charged surface: 552.681  Negative charged surface: 250.855  Volume: 456.875
  Hydrophobic surface: 655.327  Hydrophilic surface: 148.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02538931
NIH-ZINC06530380