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NCID-ZINC04963459

 MMsINC code: MMs02420096
Type: Neutral
Formula: C26H33F3N6O2
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc2nc(NC(OCC)=O)cc(NC(CCCN(CC)CC)C)c2nc
1
InChI:   InChI=1/C26H33F3N6O2/c1-5-35(6-2)14-8-9-17(4)31-20-15-22(34-25(36)37-7-3)33-24-23(20)30-16-21(32-24)18-10-12-19(13-11-18)26(27,28)29/h10-13,15-17H,5-9,14H2,1-4H3,(H2,31,32,33,34,36)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.584 g/mol  logS: -6.58419  SlogP: 6.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108601  Sterimol/B1: 2.10005  Sterimol/B2: 5.45048  Sterimol/B3: 8.14727
  Sterimol/B4: 12.1815  Sterimol/L: 19.8309 
 
 Surface and Volume Properties
  Accessible surface: 889.401  Positive charged surface: 571.892  Negative charged surface: 311.554  Volume: 486.125
  Hydrophobic surface: 567.707  Hydrophilic surface: 321.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02420097
NCID-ZINC04963459