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MMsINC code: MMs02656244

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O1CCc2cc(ccc12)C(=O)N(CC1CCCCC1)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C20H25N3O2/c24-20(17-6-7-19-16(10-17)8-9-25-19)23(13-18-11-21-14-22-18)12-15-4-2-1-3-5-15/h6-7,10-11,14-15H,1-5,8-9,12-13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6692 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.33429	SlogP: 3.25277	Reactive groups: 0

Topological Properties
Globularity: 0.156456	Sterimol/B1: 2.6661	Sterimol/B2: 3.00705	Sterimol/B3: 4.57067
Sterimol/B4: 9.04128	Sterimol/L: 15.2569

Surface and Volume Properties
Accessible surface: 598.416	Positive charged surface: 484.458	Negative charged surface: 113.958	Volume: 344.625
Hydrophobic surface: 453.011	Hydrophilic surface: 145.405

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

MMs02656243
PUBCHEM-ZINC00329728