MMsINC Database Search


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MMsINC code: MMs00705420

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

OCCNC(=O)CCC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H19N3O4/c1-10(19)16-11-2-4-12(5-3-11)17-14(21)7-6-13(20)15-8-9-18/h2-5,18H,6-9H2,1H3,(H,15,20)(H,16,19)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1021 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -1.53029	SlogP: 0.4722	Reactive groups: 0

Topological Properties
Globularity: 0.024065	Sterimol/B1: 2.64052	Sterimol/B2: 2.6588	Sterimol/B3: 3.84308
Sterimol/B4: 5.10877	Sterimol/L: 20.1914

Surface and Volume Properties
Accessible surface: 569.921	Positive charged surface: 400.994	Negative charged surface: 168.927	Volume: 273.875
Hydrophobic surface: 379.604	Hydrophilic surface: 190.317

Pharmacophoric Properties
Hydrogen bond donors: 4	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.