MMsINC Database Search


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MMsINC code: MMs00850500

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-13(14-6-4-3-5-7-14)20-19(22)17-12-18(24-21-17)15-8-10-16(23-2)11-9-15/h3-13H,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3854 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.87095	SlogP: 3.9367	Reactive groups: 0

Topological Properties
Globularity: 0.0269753	Sterimol/B1: 2.15206	Sterimol/B2: 2.26559	Sterimol/B3: 5.0744
Sterimol/B4: 6.16695	Sterimol/L: 20.1695

Surface and Volume Properties
Accessible surface: 599.587	Positive charged surface: 347.054	Negative charged surface: 252.532	Volume: 313.125
Hydrophobic surface: 499.813	Hydrophilic surface: 99.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.