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MMsINC code: MMs03011144

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C(CNCCC[NH+](C)C)c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C22H27N3O/c1-24(2)15-9-14-23-16-20(26)21-18-12-7-8-13-19(18)25(3)22(21)17-10-5-4-6-11-17/h4-8,10-13,23H,9,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5484 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -4.11109	SlogP: 2.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0587099	Sterimol/B1: 2.85376	Sterimol/B2: 4.65694	Sterimol/B3: 6.62213
Sterimol/B4: 7.29799	Sterimol/L: 17.6651

Surface and Volume Properties
Accessible surface: 679.477	Positive charged surface: 504.679	Negative charged surface: 171.338	Volume: 376.25
Hydrophobic surface: 582.31	Hydrophilic surface: 97.167

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:

MMs03011143
PUBCHEM-ZINC03292345