MMsINC Database Search


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MMsINC code: MMs02005025

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H16N2O2/c1-12-6-5-9-14(10-12)18-16(20)15(19)17-11-13-7-3-2-4-8-13/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)=67.4285 kcal/mol

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

Topological Properties
Globularity: 0.0425592	Sterimol/B1: 3.09501	Sterimol/B2: 3.3947	Sterimol/B3: 4.04975
Sterimol/B4: 5.31923	Sterimol/L: 17.4799

Surface and Volume Properties
Accessible surface: 531.332	Positive charged surface: 314.763	Negative charged surface: 216.569	Volume: 266.375
Hydrophobic surface: 428.698	Hydrophilic surface: 102.634

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.