MMsINC Database Search


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MMsINC code: MMs00850570

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-13(14-8-4-3-5-9-14)20-19(22)16-12-18(24-21-16)15-10-6-7-11-17(15)23-2/h3-13H,1-2H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0827 kcal/mol

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

Topological Properties
Globularity: 0.034149	Sterimol/B1: 2.28014	Sterimol/B2: 2.95636	Sterimol/B3: 3.98937
Sterimol/B4: 7.69027	Sterimol/L: 17.9046

Surface and Volume Properties
Accessible surface: 599.895	Positive charged surface: 357.139	Negative charged surface: 242.756	Volume: 312.75
Hydrophobic surface: 506.667	Hydrophilic surface: 93.228

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.