MMsINC Database Search


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MMsINC code: MMs01045019

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O1c2c(cccc2)C(NCCC)=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O

InChI:

InChI=1/C22H24N2O6/c1-5-10-23-18-14-8-6-7-9-15(14)30-22(26)19(18)24-21(25)13-11-16(27-2)20(29-4)17(12-13)28-3/h6-9,11-12,23H,5,10H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.248 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -5.28963	SlogP: 2.7296	Reactive groups: 0

Topological Properties
Globularity: 0.113847	Sterimol/B1: 2.31603	Sterimol/B2: 2.50115	Sterimol/B3: 6.32865
Sterimol/B4: 8.86368	Sterimol/L: 18.4037

Surface and Volume Properties
Accessible surface: 674.152	Positive charged surface: 482.192	Negative charged surface: 191.961	Volume: 385.375
Hydrophobic surface: 543.901	Hydrophilic surface: 130.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.