MMsINC Database Search


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MMsINC code: MMs03003705

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C12H16N2O2/c1-8(2)7-11(15)14-10-5-3-9(4-6-10)12(13)16/h3-6,8H,7H2,1-2H3,(H2,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2914 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -3.07866	SlogP: 1.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0475063	Sterimol/B1: 2.55505	Sterimol/B2: 3.18818	Sterimol/B3: 3.93487
Sterimol/B4: 4.52852	Sterimol/L: 14.9214

Surface and Volume Properties
Accessible surface: 456.826	Positive charged surface: 297.268	Negative charged surface: 159.558	Volume: 221.625
Hydrophobic surface: 276.509	Hydrophilic surface: 180.317

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.