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MMsINC code: MMs01776359

Type: Ionized
Formula: C₂₃H₃₀NO₂+

SMILES:

O(C(c1ccccc1)c1ccccc1)CCOCC#CC[NH+](CC)CC

InChI:

InChI=1/C23H29NO2/c1-3-24(4-2)17-11-12-18-25-19-20-26-23(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23H,3-4,17-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6406 kcal/mol

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -4.86778	SlogP: 2.83281	Reactive groups: 0

Topological Properties
Globularity: 0.0885776	Sterimol/B1: 2.44067	Sterimol/B2: 5.01999	Sterimol/B3: 5.51407
Sterimol/B4: 7.33789	Sterimol/L: 17.9299

Surface and Volume Properties
Accessible surface: 678.68	Positive charged surface: 466.616	Negative charged surface: 212.065	Volume: 392.625
Hydrophobic surface: 571.767	Hydrophilic surface: 106.913

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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Parent related molecule:

MMs01776358
IBS-ZINC01812298