MMsINC Database Search


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MMsINC code: MMs02461862

Type: Neutral
Formula: C₁₄H₂₀Cl₂N+

SMILES:

ClCC[NH+](CCCl)C1CCCc2c1cccc2

InChI:

InChI=1/C14H19Cl2N/c15-8-10-17(11-9-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6,14H,3,5,7-11H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2844 kcal/mol

Physical Properties
Molecular Weight: 273.227 g/mol	logS: -3.66336	SlogP: 2.52197	Reactive groups: 1

Topological Properties
Globularity: 0.258737	Sterimol/B1: 3.09876	Sterimol/B2: 3.13401	Sterimol/B3: 6.36894
Sterimol/B4: 6.88794	Sterimol/L: 13.2275

Surface and Volume Properties
Accessible surface: 490.337	Positive charged surface: 267.431	Negative charged surface: 222.906	Volume: 268
Hydrophobic surface: 340.86	Hydrophilic surface: 149.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02461863
NCID-ZINC05437269