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MMsINC code: MMs01946861

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c22-17(21-18(19(23)24)13-6-2-1-3-7-13)11-10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,18,20H,10-11H2,(H,21,22)(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9733 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.52804	SlogP: 3.13807	Reactive groups: 0

Topological Properties
Globularity: 0.0849439	Sterimol/B1: 3.1677	Sterimol/B2: 3.22406	Sterimol/B3: 5.30682
Sterimol/B4: 6.15554	Sterimol/L: 17.1995

Surface and Volume Properties
Accessible surface: 598.057	Positive charged surface: 338.846	Negative charged surface: 254.372	Volume: 311.125
Hydrophobic surface: 433.082	Hydrophilic surface: 164.975

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01946862
IBS-ZINC05428535