MMsINC Database Search


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MMsINC code: MMs00850533

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-23-16-9-5-8-15(12-16)18-13-17(21-24-18)19(22)20-11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6855 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.60521	SlogP: 3.32267	Reactive groups: 0

Topological Properties
Globularity: 0.020452	Sterimol/B1: 2.39038	Sterimol/B2: 3.61704	Sterimol/B3: 3.61853
Sterimol/B4: 5.52894	Sterimol/L: 21.5917

Surface and Volume Properties
Accessible surface: 615.502	Positive charged surface: 373.588	Negative charged surface: 241.915	Volume: 311.75
Hydrophobic surface: 519.783	Hydrophilic surface: 95.719

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.