MMsINC Database Search


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MMsINC code: MMs00712362

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H16N2O2/c1-12-7-9-14(10-8-12)18-16(20)15(19)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5685 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.00136	SlogP: 2.51632	Reactive groups: 0

Topological Properties
Globularity: 0.0402949	Sterimol/B1: 2.5455	Sterimol/B2: 3.62558	Sterimol/B3: 3.87777
Sterimol/B4: 5.50115	Sterimol/L: 17.6353

Surface and Volume Properties
Accessible surface: 540.957	Positive charged surface: 319.308	Negative charged surface: 221.649	Volume: 265.125
Hydrophobic surface: 436.55	Hydrophilic surface: 104.407

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.