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MMsINC code: MMs03894290

Type: Ionized
Formula: C₂₃H₂₄N₃O+

SMILES:

O(c1cc2c([nH]c(-c3cccnc3)c2CCCC[NH3+])cc1)c1ccccc1

InChI:

InChI=1/C23H23N3O/c24-13-5-4-10-20-21-15-19(27-18-8-2-1-3-9-18)11-12-22(21)26-23(20)17-7-6-14-25-16-17/h1-3,6-9,11-12,14-16,26H,4-5,10,13,24H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1792 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -4.70007	SlogP: 4.58677	Reactive groups: 0

Topological Properties
Globularity: 0.114193	Sterimol/B1: 2.93227	Sterimol/B2: 5.05369	Sterimol/B3: 5.88122
Sterimol/B4: 7.25349	Sterimol/L: 16.2054

Surface and Volume Properties
Accessible surface: 674.513	Positive charged surface: 474.286	Negative charged surface: 196.048	Volume: 370.25
Hydrophobic surface: 550.768	Hydrophilic surface: 123.745

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

MMs03894289
PUBCHEM-ZINC06896736