MMsINC Database Search


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MMsINC code: MMs01847632

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)C(=O)N(Cc1ccccc1)c1ncccc1)CC

InChI:

InChI=1/C16H16N2O3/c1-2-21-16(20)15(19)18(14-10-6-7-11-17-14)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.017 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.03738	SlogP: 2.4443	Reactive groups: 0

Topological Properties
Globularity: 0.0768285	Sterimol/B1: 2.63347	Sterimol/B2: 3.89415	Sterimol/B3: 4.03949
Sterimol/B4: 7.95057	Sterimol/L: 14.5515

Surface and Volume Properties
Accessible surface: 520.319	Positive charged surface: 330.443	Negative charged surface: 189.876	Volume: 273.125
Hydrophobic surface: 428.747	Hydrophilic surface: 91.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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.