MMsINC Database Search


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MMsINC code: MMs03884918

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OC(=O)c1ccc(NCCN(C)C)cc1

InChI:

InChI=1/C11H16N2O2/c1-13(2)8-7-12-10-5-3-9(4-6-10)11(14)15/h3-6,12H,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6902 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.04863	SlogP: 1.3583	Reactive groups: 0

Topological Properties
Globularity: 0.0279637	Sterimol/B1: 2.34167	Sterimol/B2: 3.68476	Sterimol/B3: 3.86681
Sterimol/B4: 3.93312	Sterimol/L: 15.0563

Surface and Volume Properties
Accessible surface: 448.856	Positive charged surface: 332.729	Negative charged surface: 116.127	Volume: 210.5
Hydrophobic surface: 331.542	Hydrophilic surface: 117.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.