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MMsINC code: MMs02827151

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O(C)c1nc(C(=O)NCC[NH+](C)C)c(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-24(2)14-13-22-20(25)19-18(15-9-5-4-6-10-15)16-11-7-8-12-17(16)21(23-19)26-3/h4-12H,13-14H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6414 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -4.96519	SlogP: 1.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0761782	Sterimol/B1: 2.22844	Sterimol/B2: 5.2037	Sterimol/B3: 6.7992
Sterimol/B4: 7.36185	Sterimol/L: 16.723

Surface and Volume Properties
Accessible surface: 644.175	Positive charged surface: 492.136	Negative charged surface: 141.499	Volume: 360.5
Hydrophobic surface: 544.834	Hydrophilic surface: 99.341

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:

MMs02827150
PUBCHEM-ZINC01853595