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PUBCHEM-ZINC04546869
MMsINC code: MMs03131932
Type:
Neutral
Formula:
C
2
1
H
3
2
N
4
O
6
SMILES:
O1CC1C(=O)CCCCCC1NC(=O)C(NC(=O)C(NC(=O)C2N(CCC2)C1=O)C)C
InChI:
InChI=1/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15-,17+/m1/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=147.911 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 436.509 g/mol
logS: -3.15575
SlogP: -0.5964
Reactive groups: 1
Topological Properties
Globularity: 0.0585302
Sterimol/B1: 2.09845
Sterimol/B2: 2.82546
Sterimol/B3: 5.22363
Sterimol/B4: 9.9932
Sterimol/L: 19.3478
Surface and Volume Properties
Accessible surface: 690.868
Positive charged surface: 448.926
Negative charged surface: 241.942
Volume: 410.5
Hydrophobic surface: 450.345
Hydrophilic surface: 240.523
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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
: no related molecules available.