MMsINC Database Search


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MMsINC code: MMs02667934

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C13H18N2O2/c1-13(2,3)8-11(16)15-10-6-4-9(5-7-10)12(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3437 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.59388	SlogP: 2.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0528626	Sterimol/B1: 2.26934	Sterimol/B2: 2.56095	Sterimol/B3: 4.19004
Sterimol/B4: 5.94998	Sterimol/L: 14.9219

Surface and Volume Properties
Accessible surface: 468.893	Positive charged surface: 300.895	Negative charged surface: 167.998	Volume: 237.625
Hydrophobic surface: 283.32	Hydrophilic surface: 185.573

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.