MMsINC Database Search


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MMsINC code: MMs00615768

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(=O)N)C)c1ccccc1

InChI:

InChI=1/C16H16N2O3/c1-11(21-14-5-3-2-4-6-14)16(20)18-13-9-7-12(8-10-13)15(17)19/h2-11H,1H3,(H2,17,19)(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2874 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.01102	SlogP: 2.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0244959	Sterimol/B1: 2.3752	Sterimol/B2: 2.50366	Sterimol/B3: 4.04067
Sterimol/B4: 5.78229	Sterimol/L: 17.747

Surface and Volume Properties
Accessible surface: 530.755	Positive charged surface: 302.044	Negative charged surface: 228.711	Volume: 272.5
Hydrophobic surface: 362.409	Hydrophilic surface: 168.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.