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PUBCHEM-ZINC06631993
MMsINC code: MMs03830387
Type:
Neutral
Formula:
C
2
8
H
3
4
N
4
O
6
SMILES:
O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1
)C(=O)N
InChI:
InChI=1/C28H34N4O6/c1-3-18(2)24(27(36)30-21(25(29)34)16-19-10-6-4-7-11-19)31-26(35)22-14-15-23(33)32(22)28(37)38-17-20-12-8-5-9-13-20/h4-13,18,21-22,24H,3,14-17H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)/t18-,21+,22+,24+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=117.914 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 522.602 g/mol
logS: -5.82072
SlogP: 2.32427
Reactive groups: 0
Topological Properties
Globularity: 0.116053
Sterimol/B1: 2.30216
Sterimol/B2: 4.22787
Sterimol/B3: 7.70209
Sterimol/B4: 7.88204
Sterimol/L: 20.7107
Surface and Volume Properties
Accessible surface: 843.257
Positive charged surface: 522.937
Negative charged surface: 320.32
Volume: 495.875
Hydrophobic surface: 618.551
Hydrophilic surface: 224.706
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.