MMsINC Database Search


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MMsINC code: MMs00120240

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(N)c1ccccc1NC(=O)C(C)C

InChI:

InChI=1/C11H14N2O2/c1-7(2)11(15)13-9-6-4-3-5-8(9)10(12)14/h3-7H,1-2H3,(H2,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9657 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.24999	SlogP: 1.38	Reactive groups: 0

Topological Properties
Globularity: 0.0672917	Sterimol/B1: 2.09019	Sterimol/B2: 4.01618	Sterimol/B3: 4.53111
Sterimol/B4: 5.75145	Sterimol/L: 12.0479

Surface and Volume Properties
Accessible surface: 414.876	Positive charged surface: 262.409	Negative charged surface: 152.467	Volume: 202
Hydrophobic surface: 260.742	Hydrophilic surface: 154.134

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.