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NCID-ZINC05580825
MMsINC code: MMs02477859
Type:
Neutral
Formula:
C
3
1
H
2
9
F
3
N
4
O
5
SMILES:
FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(OCC)=O)C(OCC)=O)c(nc2
cc1)-c1ccccc1
InChI:
InChI=1/C31H29F3N4O5/c1-3-42-26(39)17-16-24(30(41)43-4-2)38-29(40)20-10-13-22(14-11-20)35-28-27(19-8-6-5-7-9-19)36-23-15-12-21(31(32,33)34)18-25(23)37-28/h5-15,18,24H,3-4,16-17H2,1-2H3,(H,35,37)(H,38,40)/t24-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=173.67 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 594.59 g/mol
logS: -7.76797
SlogP: 6.3755
Reactive groups: 1
Topological Properties
Globularity: 0.224535
Sterimol/B1: 2.00353
Sterimol/B2: 4.13336
Sterimol/B3: 8.82302
Sterimol/B4: 11.8766
Sterimol/L: 19.7884
Surface and Volume Properties
Accessible surface: 949.533
Positive charged surface: 525.73
Negative charged surface: 420.533
Volume: 528.875
Hydrophobic surface: 658.543
Hydrophilic surface: 290.99
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
: no related molecules available.