MMsINC Database Search


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MMsINC code: MMs02268572

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H18N2O3/c1-24-19(23)15-10-13-11-6-2-4-8-14(11)20-18(13)17(21-15)12-7-3-5-9-16(12)22/h2-9,15,17,20-22H,10H2,1H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2797 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.56619	SlogP: 2.74567	Reactive groups: 0

Topological Properties
Globularity: 0.307009	Sterimol/B1: 2.11846	Sterimol/B2: 2.47386	Sterimol/B3: 6.05656
Sterimol/B4: 8.70663	Sterimol/L: 13.4915

Surface and Volume Properties
Accessible surface: 545.989	Positive charged surface: 342.498	Negative charged surface: 198.925	Volume: 306.625
Hydrophobic surface: 460.746	Hydrophilic surface: 85.243

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02268573
NCID-ZINC01620351