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MMsINC code: MMs00842443

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H25N3O/c1-15-9-10-17(13-16(15)2)21-14-19(22(26)23-11-12-25(3)4)18-7-5-6-8-20(18)24-21/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.874 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -5.33607	SlogP: 2.39294	Reactive groups: 0

Topological Properties
Globularity: 0.0221688	Sterimol/B1: 2.48695	Sterimol/B2: 2.62078	Sterimol/B3: 3.63947
Sterimol/B4: 10.5832	Sterimol/L: 18.3263

Surface and Volume Properties
Accessible surface: 668.363	Positive charged surface: 457.028	Negative charged surface: 201.532	Volume: 369.5
Hydrophobic surface: 552.14	Hydrophilic surface: 116.223

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:

MMs00842442
CHEMDIV-ZINC00218066