MMsINC Database Search


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MMsINC code: MMs01438917

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H17N3O4/c18-17(23)20-14-8-6-13(7-9-14)16(22)24-11-15(21)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)(H3,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4572 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.85638	SlogP: 1.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0227587	Sterimol/B1: 3.60824	Sterimol/B2: 3.61074	Sterimol/B3: 3.6309
Sterimol/B4: 4.20747	Sterimol/L: 21.6827

Surface and Volume Properties
Accessible surface: 612.568	Positive charged surface: 374.822	Negative charged surface: 237.746	Volume: 304
Hydrophobic surface: 390.677	Hydrophilic surface: 221.891

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.