MMsINC Database Search


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MMsINC code: MMs03270661

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C=1C(=O)c2c(N(CC(C)C)C=1O)cccc2

InChI:

InChI=1/C22H22N2O5/c1-13(2)11-24-16-6-4-3-5-15(16)20(25)19(22(24)27)21(26)23-10-14-7-8-17-18(9-14)29-12-28-17/h3-9,13,27H,10-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9119 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.63781	SlogP: 3.4264	Reactive groups: 1

Topological Properties
Globularity: 0.0829657	Sterimol/B1: 3.28685	Sterimol/B2: 3.41705	Sterimol/B3: 4.52755
Sterimol/B4: 7.95023	Sterimol/L: 17.3698

Surface and Volume Properties
Accessible surface: 646.528	Positive charged surface: 403.448	Negative charged surface: 243.08	Volume: 366.5
Hydrophobic surface: 450.153	Hydrophilic surface: 196.375

Pharmacophoric Properties
Hydrogen bond donors: 3	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.