MMsINC Database Search


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MMsINC code: MMs00583738

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C13H18N2O2/c1-4-13(2,3)12(17)15-10-7-5-9(6-8-10)11(14)16/h5-8H,4H2,1-3H3,(H2,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5373 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.96698	SlogP: 2.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0506707	Sterimol/B1: 2.58356	Sterimol/B2: 2.81872	Sterimol/B3: 3.86629
Sterimol/B4: 5.11857	Sterimol/L: 14.9338

Surface and Volume Properties
Accessible surface: 466.157	Positive charged surface: 288.104	Negative charged surface: 178.054	Volume: 236.125
Hydrophobic surface: 282.315	Hydrophilic surface: 183.842

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.