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MMsINC code: MMs02939890

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(NCCCCC)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C22H28N2O/c1-2-3-6-14-23-22(25)20-11-9-18(10-12-20)16-24-15-13-19-7-4-5-8-21(19)17-24/h4-5,7-12H,2-3,6,13-17H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1606 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -4.88926	SlogP: 3.28057	Reactive groups: 0

Topological Properties
Globularity: 0.0373512	Sterimol/B1: 3.74286	Sterimol/B2: 3.80965	Sterimol/B3: 4.71233
Sterimol/B4: 6.09162	Sterimol/L: 20.2663

Surface and Volume Properties
Accessible surface: 678.144	Positive charged surface: 483.646	Negative charged surface: 194.498	Volume: 368
Hydrophobic surface: 590.49	Hydrophilic surface: 87.654

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:

MMs02939889
PUBCHEM-ZINC02853585