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MMsINC code: MMs00431627

Type: Neutral
Formula: C₂₂H₂₉N₂O+

SMILES:

O(CC)c1ccc(cc1CN1CCCCC1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C22H29N2O/c1-3-25-22-10-9-20(8-7-19-11-15-23(2)16-12-19)17-21(22)18-24-13-5-4-6-14-24/h7-12,15-17H,3-6,13-14,18H2,1-2H3/q+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7817 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -3.87373	SlogP: 4.6917	Reactive groups: 0

Topological Properties
Globularity: 0.0426608	Sterimol/B1: 2.47361	Sterimol/B2: 3.54882	Sterimol/B3: 3.77734
Sterimol/B4: 9.40622	Sterimol/L: 18.3344

Surface and Volume Properties
Accessible surface: 667.362	Positive charged surface: 518.421	Negative charged surface: 148.941	Volume: 365.75
Hydrophobic surface: 578.561	Hydrophilic surface: 88.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00431628
ASINEX-ZINC05002294