MMsINC Database Search


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MMsINC code: MMs01370468

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCC=C)C1=O)C

InChI:

InChI=1/C16H19N3O4/c1-4-9-17-13(20)10-19-14(21)16(2,18-15(19)22)11-5-7-12(23-3)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,17,20)(H,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1461 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.84878	SlogP: 1.0759	Reactive groups: 0

Topological Properties
Globularity: 0.0855661	Sterimol/B1: 2.38076	Sterimol/B2: 2.62545	Sterimol/B3: 4.88001
Sterimol/B4: 8.96465	Sterimol/L: 15.4604

Surface and Volume Properties
Accessible surface: 573.557	Positive charged surface: 372.891	Negative charged surface: 200.666	Volume: 297.5
Hydrophobic surface: 358.069	Hydrophilic surface: 215.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.