MMsINC Database Search


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MMsINC code: MMs01337093

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(C(OC)=O)c(NCC(=O)Nc2ccc(cc2)C)cc1OC

InChI:

InChI=1/C19H22N2O5/c1-12-5-7-13(8-6-12)21-18(22)11-20-15-10-17(25-3)16(24-2)9-14(15)19(23)26-4/h5-10,20H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.182 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.13418	SlogP: 2.84942	Reactive groups: 0

Topological Properties
Globularity: 0.0147784	Sterimol/B1: 2.71783	Sterimol/B2: 2.76199	Sterimol/B3: 5.9956
Sterimol/B4: 7.35047	Sterimol/L: 19.5387

Surface and Volume Properties
Accessible surface: 657.839	Positive charged surface: 497.077	Negative charged surface: 160.762	Volume: 341.375
Hydrophobic surface: 558.557	Hydrophilic surface: 99.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.