MMsINC Database Search


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MMsINC code: MMs03463722

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1NC(=O)N(CC(=O)N)C(Cc2ccccc2)=C1C(C)C

InChI:

InChI=1/C16H19N3O3/c1-10(2)14-12(8-11-6-4-3-5-7-11)19(9-13(17)20)16(22)18-15(14)21/h3-7,10H,8-9H2,1-2H3,(H2,17,20)(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1356 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.76118	SlogP: 1.17627	Reactive groups: 0

Topological Properties
Globularity: 0.216988	Sterimol/B1: 3.57833	Sterimol/B2: 3.92813	Sterimol/B3: 4.38657
Sterimol/B4: 6.90057	Sterimol/L: 12.1734

Surface and Volume Properties
Accessible surface: 499.689	Positive charged surface: 303.269	Negative charged surface: 196.42	Volume: 283.625
Hydrophobic surface: 267.58	Hydrophilic surface: 232.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.