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MMsINC code: MMs01940564

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/NCCO)ccc1

InChI:

InChI=1/C19H18N2O4/c1-25-14-6-4-5-13(11-14)21-18(23)16-8-3-2-7-15(16)17(19(21)24)12-20-9-10-22/h2-8,11-12,20,22H,9-10H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.99 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.65553	SlogP: 1.805	Reactive groups: 0

Topological Properties
Globularity: 0.0681771	Sterimol/B1: 2.30558	Sterimol/B2: 5.12307	Sterimol/B3: 6.02308
Sterimol/B4: 7.74514	Sterimol/L: 14.6513

Surface and Volume Properties
Accessible surface: 600.585	Positive charged surface: 393.354	Negative charged surface: 207.232	Volume: 316.5
Hydrophobic surface: 481.609	Hydrophilic surface: 118.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01940565
IBS-ZINC05343360