MMsINC Database Search


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MMsINC code: MMs02083312

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C(=O)NC(C)C

InChI:

InChI=1/C13H19N3O2/c1-9(2)14-12(17)13(18)15-10-5-7-11(8-6-10)16(3)4/h5-9H,1-4H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7522 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -2.34137	SlogP: 1.2157	Reactive groups: 0

Topological Properties
Globularity: 0.0333429	Sterimol/B1: 2.19541	Sterimol/B2: 3.80388	Sterimol/B3: 4.26045
Sterimol/B4: 4.89467	Sterimol/L: 16.9244

Surface and Volume Properties
Accessible surface: 513.257	Positive charged surface: 373.746	Negative charged surface: 139.511	Volume: 252.5
Hydrophobic surface: 378.475	Hydrophilic surface: 134.782

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