MMsINC Database Search


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MMsINC code: MMs01366171

Type: Neutral
Formula: C₂₀H₂₃N₃O₆

SMILES:

O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)CN1C(=O)C(NC1=O)(CC)CC

InChI:

InChI=1/C20H23N3O6/c1-4-20(5-2)17(25)23(18(26)22-20)11-12-9-16(24)29-15-10-13(7-8-14(12)15)21-19(27)28-6-3/h7-10H,4-6,11H2,1-3H3,(H,21,27)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1012 kcal/mol

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -4.88862	SlogP: 2.668	Reactive groups: 0

Topological Properties
Globularity: 0.0786113	Sterimol/B1: 2.44316	Sterimol/B2: 3.05152	Sterimol/B3: 6.01507
Sterimol/B4: 7.81083	Sterimol/L: 18.6701

Surface and Volume Properties
Accessible surface: 635.899	Positive charged surface: 410.392	Negative charged surface: 225.507	Volume: 364.375
Hydrophobic surface: 378.544	Hydrophilic surface: 257.355

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.