MMsINC Database Search


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MMsINC code: MMs02627555

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)C(CC)(C)C

InChI:

InChI=1/C14H20N2O2/c1-5-14(3,4)13(18)16-12-8-6-7-11(9-12)15-10(2)17/h6-9H,5H2,1-4H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6975 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.92431	SlogP: 3.0197	Reactive groups: 0

Topological Properties
Globularity: 0.0441315	Sterimol/B1: 2.72938	Sterimol/B2: 3.67118	Sterimol/B3: 3.96752
Sterimol/B4: 4.95189	Sterimol/L: 16.6176

Surface and Volume Properties
Accessible surface: 492.642	Positive charged surface: 315.955	Negative charged surface: 176.686	Volume: 255.375
Hydrophobic surface: 362.443	Hydrophilic surface: 130.199

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.