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MMsINC code: MMs00920109

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C16H19N3O4/c20-13-3-1-2-12(10-13)15-11-14(18-23-15)16(21)17-4-5-19-6-8-22-9-7-19/h1-3,10-11,20H,4-9H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0508 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.55288	SlogP: 1.1092	Reactive groups: 0

Topological Properties
Globularity: 0.0157045	Sterimol/B1: 2.47071	Sterimol/B2: 2.72158	Sterimol/B3: 3.52491
Sterimol/B4: 5.19505	Sterimol/L: 19.7513

Surface and Volume Properties
Accessible surface: 582.938	Positive charged surface: 400.14	Negative charged surface: 182.797	Volume: 294.625
Hydrophobic surface: 435.588	Hydrophilic surface: 147.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00920110
CHEMDIV-ZINC03908298