MMsINC Database Search


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MMsINC code: MMs01873190

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.771 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -4.26078	SlogP: 2.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0498892	Sterimol/B1: 2.85303	Sterimol/B2: 3.1034	Sterimol/B3: 4.34799
Sterimol/B4: 9.01147	Sterimol/L: 19.4339

Surface and Volume Properties
Accessible surface: 677.109	Positive charged surface: 535.444	Negative charged surface: 141.665	Volume: 385.125
Hydrophobic surface: 559.221	Hydrophilic surface: 117.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.