MMsINC Database Search


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MMsINC code: MMs02842530

Type: Ionized
Formula: C₁₈H₂₃ClN+

SMILES:

ClC(C[NH+](Cc1ccccc1)Cc1ccccc1)(C)C

InChI:

InChI=1/C18H22ClN/c1-18(2,19)15-20(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8799 kcal/mol

Physical Properties
Molecular Weight: 288.842 g/mol	logS: -4.41954	SlogP: 4.2418	Reactive groups: 0

Topological Properties
Globularity: 0.161257	Sterimol/B1: 2.29825	Sterimol/B2: 3.52512	Sterimol/B3: 4.62557
Sterimol/B4: 8.04431	Sterimol/L: 14.2388

Surface and Volume Properties
Accessible surface: 527.013	Positive charged surface: 315.207	Negative charged surface: 211.806	Volume: 308.5
Hydrophobic surface: 443.577	Hydrophilic surface: 83.436

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

search links for this molecule:

Parent related molecule:

MMs02842529
PUBCHEM-ZINC02000197