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MMsINC code: MMs00982623

Type: Neutral
Formula: C₂₂H₃₁N₃O₄

SMILES:

o1c(nc(CN2CCC(CC2)C(=O)NCCC)c1C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H31N3O4/c1-5-10-23-21(26)16-8-11-25(12-9-16)14-18-15(2)29-22(24-18)17-6-7-19(27-3)20(13-17)28-4/h6-7,13,16H,5,8-12,14H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5233 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -4.334	SlogP: 3.67182	Reactive groups: 0

Topological Properties
Globularity: 0.0826308	Sterimol/B1: 2.65418	Sterimol/B2: 3.54169	Sterimol/B3: 5.11768
Sterimol/B4: 10.0264	Sterimol/L: 19.2096

Surface and Volume Properties
Accessible surface: 740.735	Positive charged surface: 582.237	Negative charged surface: 158.498	Volume: 401.25
Hydrophobic surface: 635.368	Hydrophilic surface: 105.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00982624
CHEMDIV-ZINC05043080