MMsINC Database Search


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MMsINC code: MMs01995854

Type: Ionized
Formula: C₁₈H₂₃ClN₃O₂+

SMILES:

Clc1ccccc1OCC(O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22ClN3O2/c19-16-5-1-2-6-17(16)24-14-15(23)13-21-9-11-22(12-10-21)18-7-3-4-8-20-18/h1-8,15,23H,9-14H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.879 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -2.76422	SlogP: 0.8798	Reactive groups: 0

Topological Properties
Globularity: 0.0370022	Sterimol/B1: 2.631	Sterimol/B2: 2.79364	Sterimol/B3: 4.27551
Sterimol/B4: 5.69557	Sterimol/L: 20.6472

Surface and Volume Properties
Accessible surface: 625.782	Positive charged surface: 422.841	Negative charged surface: 202.941	Volume: 337.625
Hydrophobic surface: 557.541	Hydrophilic surface: 68.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01995853
IFLAB-ZINC02699721