MMsINC Database Search


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MMsINC code: MMs01725330

Type: Ionized
Formula: C₁₈H₂₃ClNO+

SMILES:

ClCC[NH+](Cc1ccccc1)C(COc1ccccc1)C

InChI:

InChI=1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1131 kcal/mol

Physical Properties
Molecular Weight: 304.841 g/mol	logS: -4.16915	SlogP: 3.0442	Reactive groups: 1

Topological Properties
Globularity: 0.15826	Sterimol/B1: 1.969	Sterimol/B2: 2.62426	Sterimol/B3: 6.65703
Sterimol/B4: 8.12168	Sterimol/L: 15.5254

Surface and Volume Properties
Accessible surface: 577.488	Positive charged surface: 324.875	Negative charged surface: 252.613	Volume: 320.25
Hydrophobic surface: 481.82	Hydrophilic surface: 95.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01725329
FDA-ZINC00896875