MMsINC Database Search


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MMsINC code: MMs00583550

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H16N2O2/c1-11-4-3-5-15(10-11)18-16(20)13-6-8-14(9-7-13)17-12(2)19/h3-10H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9187 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.03824	SlogP: 3.20572	Reactive groups: 0

Topological Properties
Globularity: 0.0133576	Sterimol/B1: 2.3296	Sterimol/B2: 2.40831	Sterimol/B3: 2.95321
Sterimol/B4: 5.75113	Sterimol/L: 17.9596

Surface and Volume Properties
Accessible surface: 520.994	Positive charged surface: 301.81	Negative charged surface: 219.185	Volume: 264.375
Hydrophobic surface: 431.903	Hydrophilic surface: 89.091

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.