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MMsINC code: MMs03486225

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)CC(C)c1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-17(19-5-3-2-4-6-19)13-22(25)24-11-9-23(10-12-24)15-18-7-8-20-21(14-18)27-16-26-20/h2-8,14,17H,9-13,15-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.671 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.65336	SlogP: 3.5197	Reactive groups: 0

Topological Properties
Globularity: 0.0598127	Sterimol/B1: 2.43152	Sterimol/B2: 3.75087	Sterimol/B3: 4.78929
Sterimol/B4: 7.58202	Sterimol/L: 16.9352

Surface and Volume Properties
Accessible surface: 655.406	Positive charged surface: 463.756	Negative charged surface: 191.65	Volume: 367
Hydrophobic surface: 550.596	Hydrophilic surface: 104.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03486226
PUBCHEM-ZINC06007891