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MMsINC code: MMs02841570

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

O(C(=O)C1c2c(-c3c1cccc3)cccc2)C1CC([NH+](C)C(C1)C)C

InChI:

InChI=1/C22H25NO2/c1-14-12-16(13-15(2)23(14)3)25-22(24)21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,14-16,21H,12-13H2,1-3H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.745 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -5.33172	SlogP: 2.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0508129	Sterimol/B1: 2.1094	Sterimol/B2: 4.19786	Sterimol/B3: 4.85345
Sterimol/B4: 7.5669	Sterimol/L: 15.6778

Surface and Volume Properties
Accessible surface: 598.254	Positive charged surface: 396.11	Negative charged surface: 192.893	Volume: 351.625
Hydrophobic surface: 515.333	Hydrophilic surface: 82.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02841569
PUBCHEM-ZINC01999091