MMsINC Database Search


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MMsINC code: MMs02350001

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O(N)Cc1ccc(cc1)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1423 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.38755	SlogP: 1.4815	Reactive groups: 0

Topological Properties
Globularity: 0.0426512	Sterimol/B1: 2.33834	Sterimol/B2: 3.36618	Sterimol/B3: 3.90004
Sterimol/B4: 4.12471	Sterimol/L: 15.2149

Surface and Volume Properties
Accessible surface: 461.921	Positive charged surface: 299.059	Negative charged surface: 162.863	Volume: 213.625
Hydrophobic surface: 298.456	Hydrophilic surface: 163.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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.