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ALFAAESAR-ZINC05224124
MMsINC code: MMs00025294
Type:
Neutral
Formula:
C
3
4
H
3
4
N
4
O
4
SMILES:
OC(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(C)c5C=C)C
(C)=C4C=C)c(C)c3CCC(O)=O)C=1C
InChI:
InChI=1/C34H34N4O4/c1-7-21-17(3)25-13-29-22(8-2)18(4)26(36-29)15-31-24(10-12-34(41)42)20(6)28(38-31)16-32-23(9-11-33(39)40)19(5)27(37-32)14-30(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-15-,27-14-,28-16-,29-13-,30-14-,31-15-,32-16-
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=112.62 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 562.67 g/mol
logS: -6.16995
SlogP: 5.16941
Reactive groups: 0
Topological Properties
Globularity: 0.0446216
Sterimol/B1: 2.73064
Sterimol/B2: 3.88936
Sterimol/B3: 4.10426
Sterimol/B4: 13.1497
Sterimol/L: 18.2521
Surface and Volume Properties
Accessible surface: 857.51
Positive charged surface: 483.792
Negative charged surface: 369.544
Volume: 550.625
Hydrophobic surface: 580.23
Hydrophilic surface: 277.28
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 0
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
MMs00025295
ALFAAESAR-ZINC05224124