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MMsINC code: MMs03199796

Type: Ionized
Formula: C₂₂H₃₇N₂O₂+

SMILES:

O(C)c1ccccc1CN(C(=O)CC(C)C)CCC[NH+]1CCCCC1C

InChI:

InChI=1/C22H36N2O2/c1-18(2)16-22(25)24(17-20-11-5-6-12-21(20)26-4)15-9-14-23-13-8-7-10-19(23)3/h5-6,11-12,18-19H,7-10,13-17H2,1-4H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4975 kcal/mol

Physical Properties
Molecular Weight: 361.55 g/mol	logS: -3.8716	SlogP: 3.1837	Reactive groups: 0

Topological Properties
Globularity: 0.119301	Sterimol/B1: 2.15675	Sterimol/B2: 5.96729	Sterimol/B3: 6.13343
Sterimol/B4: 8.45957	Sterimol/L: 15.9054

Surface and Volume Properties
Accessible surface: 686.656	Positive charged surface: 531.667	Negative charged surface: 154.989	Volume: 404
Hydrophobic surface: 595.07	Hydrophilic surface: 91.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03199795
PUBCHEM-ZINC05097089