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MMsINC code: MMs00100812

Type: Ionized
Formula: C₁₇H₂₅N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1ccccc1)CC

InChI:

InChI=1/C17H24N2O3/c1-2-22-17(21)14-7-6-11-19(13-14)12-10-16(20)18-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,18,20)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4813 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -2.38663	SlogP: 0.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0312113	Sterimol/B1: 2.54802	Sterimol/B2: 3.2785	Sterimol/B3: 4.50567
Sterimol/B4: 5.33234	Sterimol/L: 20.961

Surface and Volume Properties
Accessible surface: 605.033	Positive charged surface: 434.287	Negative charged surface: 170.745	Volume: 315.875
Hydrophobic surface: 485.695	Hydrophilic surface: 119.338

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

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:

MMs00100811
ASINEX-ZINC00256544