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MMsINC code: MMs02651689

Type: Ionized
Formula: C₂₀H₃₃N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CCC(CC1)C(=O)NCCC(C)C

InChI:

InChI=1/C20H32N2O3/c1-15(2)8-11-21-20(23)16-9-12-22(13-10-16)14-17-6-5-7-18(24-3)19(17)25-4/h5-7,15-16H,8-14H2,1-4H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8014 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -3.37355	SlogP: 1.9274	Reactive groups: 0

Topological Properties
Globularity: 0.0907784	Sterimol/B1: 3.45928	Sterimol/B2: 3.83181	Sterimol/B3: 5.70025
Sterimol/B4: 6.87313	Sterimol/L: 19.0748

Surface and Volume Properties
Accessible surface: 675.615	Positive charged surface: 553.094	Negative charged surface: 122.521	Volume: 374.625
Hydrophobic surface: 579.721	Hydrophilic surface: 95.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02651688
PUBCHEM-ZINC00299578