MMsINC Database Search


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MMsINC code: MMs02989214

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cccc1\C=C\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H18N2O4/c1-24-19(23)17(21-18(22)9-8-14-5-4-10-25-14)11-13-12-20-16-7-3-2-6-15(13)16/h2-10,12,17,20H,11H2,1H3,(H,21,22)/b9-8+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7195 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.31584	SlogP: 2.67457	Reactive groups: 0

Topological Properties
Globularity: 0.116286	Sterimol/B1: 1.969	Sterimol/B2: 3.62908	Sterimol/B3: 4.44331
Sterimol/B4: 11.2386	Sterimol/L: 16.0205

Surface and Volume Properties
Accessible surface: 619.412	Positive charged surface: 362.973	Negative charged surface: 252.275	Volume: 322.5
Hydrophobic surface: 508.011	Hydrophilic surface: 111.401

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