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MMsINC code: MMs02195769

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC(=O)c1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5176 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.75933	SlogP: 3.82747	Reactive groups: 0

Topological Properties
Globularity: 0.0473839	Sterimol/B1: 2.30957	Sterimol/B2: 2.5257	Sterimol/B3: 5.12345
Sterimol/B4: 6.34185	Sterimol/L: 18.4832

Surface and Volume Properties
Accessible surface: 589.097	Positive charged surface: 357.585	Negative charged surface: 227.319	Volume: 309.375
Hydrophobic surface: 405.872	Hydrophilic surface: 183.225

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02195770
NANOSIN-ZINC01508314