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MMsINC code: MMs01954400

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O1c2c(C(=CC1=O)C[NH+]1CCN(CC1)c1ccccc1)c(cc(c2)C)C

InChI:

InChI=1/C22H24N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h3-7,12-14H,8-11,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.498 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.47252	SlogP: 2.01094	Reactive groups: 0

Topological Properties
Globularity: 0.140558	Sterimol/B1: 2.50775	Sterimol/B2: 3.20761	Sterimol/B3: 5.33187
Sterimol/B4: 8.40745	Sterimol/L: 17.2286

Surface and Volume Properties
Accessible surface: 617.617	Positive charged surface: 400.444	Negative charged surface: 217.173	Volume: 359.125
Hydrophobic surface: 517.232	Hydrophilic surface: 100.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01954399
IBS-ZINC05516059