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MMsINC code: MMs00993487

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H31NO2/c1-2-3-14-23(25,21-12-8-5-9-13-21)22(20-10-6-4-7-11-20)19-24-15-17-26-18-16-24/h4-13,22,25H,2-3,14-19H2,1H3/p+1/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.656 kcal/mol

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.58423	SlogP: 3.0748	Reactive groups: 0

Topological Properties
Globularity: 0.157882	Sterimol/B1: 3.77972	Sterimol/B2: 3.81414	Sterimol/B3: 5.44515
Sterimol/B4: 8.27881	Sterimol/L: 15.5652

Surface and Volume Properties
Accessible surface: 644.686	Positive charged surface: 474.257	Negative charged surface: 170.429	Volume: 385.625
Hydrophobic surface: 580.72	Hydrophilic surface: 63.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00993486
CHEMDIV-ZINC05152978