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MMsINC code: MMs00841540

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1c(ccc1COc1cc(ccc1C)C)C(=O)Nc1ccncc1

InChI:

InChI=1/C19H18N2O3/c1-13-3-4-14(2)18(11-13)23-12-16-5-6-17(24-16)19(22)21-15-7-9-20-10-8-15/h3-11H,12H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1998 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.45389	SlogP: 4.38914	Reactive groups: 0

Topological Properties
Globularity: 0.0950877	Sterimol/B1: 2.30555	Sterimol/B2: 4.2822	Sterimol/B3: 4.48384
Sterimol/B4: 7.06245	Sterimol/L: 18.1299

Surface and Volume Properties
Accessible surface: 614.107	Positive charged surface: 398.136	Negative charged surface: 215.971	Volume: 316.5
Hydrophobic surface: 536.724	Hydrophilic surface: 77.383

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