MMsINC Database Search


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MMsINC code: MMs01395158

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

o1nc(C)c(COC(=O)CNC(=O)c2ccc(OCCCC)cc2)c1C

InChI:

InChI=1/C19H24N2O5/c1-4-5-10-24-16-8-6-15(7-9-16)19(23)20-11-18(22)25-12-17-13(2)21-26-14(17)3/h6-9H,4-5,10-12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7065 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -4.07479	SlogP: 3.20994	Reactive groups: 1

Topological Properties
Globularity: 0.0432007	Sterimol/B1: 2.53392	Sterimol/B2: 4.6094	Sterimol/B3: 4.61419
Sterimol/B4: 7.40366	Sterimol/L: 21.9326

Surface and Volume Properties
Accessible surface: 689.542	Positive charged surface: 432.525	Negative charged surface: 257.017	Volume: 349.875
Hydrophobic surface: 543.48	Hydrophilic surface: 146.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.