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MMsINC code: MMs03281099

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

o1nc(C)c(C2C(C(OCC)=O)C(=NC(C)=C2C(OCC)=O)C)c1C

InChI:

InChI=1/C18H24N2O5/c1-7-23-17(21)14-9(3)19-10(4)15(18(22)24-8-2)16(14)13-11(5)20-25-12(13)6/h14,16H,7-8H2,1-6H3/t14-,16+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7365 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -2.96548	SlogP: 2.86594	Reactive groups: 0

Topological Properties
Globularity: 0.359338	Sterimol/B1: 2.71511	Sterimol/B2: 4.68169	Sterimol/B3: 5.95772
Sterimol/B4: 7.48525	Sterimol/L: 13.7654

Surface and Volume Properties
Accessible surface: 602.305	Positive charged surface: 386.371	Negative charged surface: 215.934	Volume: 333.5
Hydrophobic surface: 484.842	Hydrophilic surface: 117.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03281102
PUBCHEM-ZINC05479399