MMsINC Database Search


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MMsINC code: MMs00519657

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(nc2c1cccc2)C(=O)NC(C)c1ccc(O)cc1

InChI:

InChI=1/C19H18N2O3/c1-12(13-7-9-14(22)10-8-13)20-19(23)17-11-18(24-2)15-5-3-4-6-16(15)21-17/h3-12,22H,1-2H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7123 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.05601	SlogP: 3.5355	Reactive groups: 0

Topological Properties
Globularity: 0.0521157	Sterimol/B1: 2.1964	Sterimol/B2: 2.78739	Sterimol/B3: 4.96674
Sterimol/B4: 7.9649	Sterimol/L: 15.6816

Surface and Volume Properties
Accessible surface: 592.227	Positive charged surface: 368.569	Negative charged surface: 218.574	Volume: 311
Hydrophobic surface: 458.495	Hydrophilic surface: 133.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.