MMsINC Database Search


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MMsINC code: MMs01658221

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O(C)c1ccc(N2C(=O)C(=O)N(CC(=O)NC(C)c3ccccc3)C2=O)cc1

InChI:

InChI=1/C20H19N3O5/c1-13(14-6-4-3-5-7-14)21-17(24)12-22-18(25)19(26)23(20(22)27)15-8-10-16(28-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5695 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.45773	SlogP: 1.9633	Reactive groups: 0

Topological Properties
Globularity: 0.0410929	Sterimol/B1: 2.21914	Sterimol/B2: 3.08339	Sterimol/B3: 4.49728
Sterimol/B4: 7.42275	Sterimol/L: 20.8073

Surface and Volume Properties
Accessible surface: 650.927	Positive charged surface: 381.708	Negative charged surface: 269.219	Volume: 348.125
Hydrophobic surface: 472.179	Hydrophilic surface: 178.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.