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MMsINC code: MMs00887900

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(NCCC[NH+](C)C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O/c1-16-9-11-17(12-10-16)21-15-19(18-7-4-5-8-20(18)24-21)22(26)23-13-6-14-25(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0426 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -5.06392	SlogP: 2.47462	Reactive groups: 0

Topological Properties
Globularity: 0.0585945	Sterimol/B1: 2.20424	Sterimol/B2: 3.8885	Sterimol/B3: 4.05618
Sterimol/B4: 12.0886	Sterimol/L: 17.4064

Surface and Volume Properties
Accessible surface: 671.415	Positive charged surface: 470.915	Negative charged surface: 191.067	Volume: 369.875
Hydrophobic surface: 560.371	Hydrophilic surface: 111.044

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

search links for this molecule:

Parent related molecule:

MMs00887899
CHEMDIV-ZINC02773872