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MMsINC code: MMs01066140

Type: Ionized
Formula: C₂₃H₂₆N₃O₃+

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C23H25N3O3/c1-17-21(16-28-20-6-4-3-5-7-20)24-22(29-17)18-8-10-19(11-9-18)23(27)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.862 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -5.23214	SlogP: 2.46592	Reactive groups: 0

Topological Properties
Globularity: 0.0368312	Sterimol/B1: 2.13425	Sterimol/B2: 2.31425	Sterimol/B3: 5.484
Sterimol/B4: 7.30093	Sterimol/L: 22.8819

Surface and Volume Properties
Accessible surface: 715.175	Positive charged surface: 505.043	Negative charged surface: 210.132	Volume: 395
Hydrophobic surface: 602.466	Hydrophilic surface: 112.709

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01066139
CHEMDIV-ZINC06941013