MMsINC Database Search


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MMsINC code: MMs00730957

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-13(14-8-4-2-5-9-14)19-18(21)16-12-17(22-20-16)15-10-6-3-7-11-15/h2-13H,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7132 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.82057	SlogP: 3.9281	Reactive groups: 0

Topological Properties
Globularity: 0.0338383	Sterimol/B1: 2.18838	Sterimol/B2: 2.29295	Sterimol/B3: 4.92193
Sterimol/B4: 6.265	Sterimol/L: 18.0858

Surface and Volume Properties
Accessible surface: 558.492	Positive charged surface: 291.333	Negative charged surface: 267.159	Volume: 288.75
Hydrophobic surface: 469.512	Hydrophilic surface: 88.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.