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MMsINC code: MMs01902455

Type: Ionized
Formula: C₁₈H₂₅N₂O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)CC(O)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H24N2O3/c1-2-23-18(22)13-7-9-20(10-8-13)12-17(21)15-11-19-16-6-4-3-5-14(15)16/h3-6,11,13,17,19,21H,2,7-10,12H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0846 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -2.36354	SlogP: 1.1548	Reactive groups: 0

Topological Properties
Globularity: 0.0423904	Sterimol/B1: 2.50782	Sterimol/B2: 3.93732	Sterimol/B3: 4.6858
Sterimol/B4: 4.79126	Sterimol/L: 19.8637

Surface and Volume Properties
Accessible surface: 603.022	Positive charged surface: 432.322	Negative charged surface: 166.026	Volume: 322
Hydrophobic surface: 453.925	Hydrophilic surface: 149.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01902454
IBS-ZINC04862786