MMsINC Database Search


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MMsINC code: MMs02753877

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(C)c1cc(NC(=O)Nc2cc(ccc2)C)ccc1

InChI:

InChI=1/C16H16N2O2/c1-11-5-3-7-14(9-11)17-16(20)18-15-8-4-6-13(10-15)12(2)19/h3-10H,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5556 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.03824	SlogP: 3.84162	Reactive groups: 0

Topological Properties
Globularity: 0.0199898	Sterimol/B1: 2.16892	Sterimol/B2: 2.30301	Sterimol/B3: 2.95467
Sterimol/B4: 7.54211	Sterimol/L: 14.644

Surface and Volume Properties
Accessible surface: 528.783	Positive charged surface: 308.505	Negative charged surface: 220.278	Volume: 265.375
Hydrophobic surface: 425.978	Hydrophilic surface: 102.805

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.