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MMsINC code: MMs03955554

Type: Neutral
Formula: C₁₈H₂₂N₄O₅

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NC(=O)CCC(=O)NCCOC

InChI:

InChI=1/C18H22N4O5/c1-22-13(12-3-4-14-15(9-12)27-11-26-14)10-20-18(22)21-17(24)6-5-16(23)19-7-8-25-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,23)(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6246 kcal/mol

Physical Properties
Molecular Weight: 374.397 g/mol	logS: -3.11627	SlogP: 1.6563	Reactive groups: 0

Topological Properties
Globularity: 0.00880144	Sterimol/B1: 2.1206	Sterimol/B2: 2.25546	Sterimol/B3: 3.40355
Sterimol/B4: 6.0728	Sterimol/L: 23.5134

Surface and Volume Properties
Accessible surface: 670.299	Positive charged surface: 523.871	Negative charged surface: 146.429	Volume: 345.625
Hydrophobic surface: 493.285	Hydrophilic surface: 177.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.