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MMsINC code: MMs03065932

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+]

InChI:

InChI=1/C23H25N3O/c1-15-8-10-20-19(14-15)17(6-3-4-12-24)22(26-20)18-9-11-21(27-2)23-16(18)7-5-13-25-23/h5,7-11,13-14,26H,3-4,6,12,24H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5248 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -5.28834	SlogP: 4.26469	Reactive groups: 0

Topological Properties
Globularity: 0.185564	Sterimol/B1: 3.86226	Sterimol/B2: 3.97414	Sterimol/B3: 5.51887
Sterimol/B4: 9.81512	Sterimol/L: 16.6765

Surface and Volume Properties
Accessible surface: 678.808	Positive charged surface: 514.929	Negative charged surface: 157.236	Volume: 376.25
Hydrophobic surface: 550.298	Hydrophilic surface: 128.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03065931
PUBCHEM-ZINC03739652