MMsINC Database Search


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MMsINC code: MMs01547601

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

o1c2c(cc1C(OCC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)=O)cccc2

InChI:

InChI=1/C22H22N2O5/c1-13-8-14(2)21(15(3)9-13)24-19(25)11-23-20(26)12-28-22(27)18-10-16-6-4-5-7-17(16)29-18/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.389 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -6.32872	SlogP: 3.26976	Reactive groups: 0

Topological Properties
Globularity: 0.020325	Sterimol/B1: 2.71985	Sterimol/B2: 3.07956	Sterimol/B3: 4.40012
Sterimol/B4: 5.71992	Sterimol/L: 23.9367

Surface and Volume Properties
Accessible surface: 709.779	Positive charged surface: 430.521	Negative charged surface: 274.167	Volume: 373.625
Hydrophobic surface: 567.317	Hydrophilic surface: 142.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.