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MMsINC code: MMs01940051

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O\1c2c(ccc(O)c2CN(C)C)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C17H16N2O3/c1-19(2)10-13-14(20)6-5-12-16(21)15(22-17(12)13)8-11-4-3-7-18-9-11/h3-9,20H,10H2,1-2H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.184 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.79985	SlogP: 2.7314	Reactive groups: 1

Topological Properties
Globularity: 0.0724554	Sterimol/B1: 2.44598	Sterimol/B2: 3.82979	Sterimol/B3: 4.33773
Sterimol/B4: 7.55198	Sterimol/L: 13.4353

Surface and Volume Properties
Accessible surface: 506.875	Positive charged surface: 363.621	Negative charged surface: 143.254	Volume: 281.875
Hydrophobic surface: 394.985	Hydrophilic surface: 111.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01940052
IBS-ZINC05341677