MMsINC Database Search


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MMsINC code: MMs02651274

Type: Ionized
Formula: C₁₈H₂₁Cl₂N₂+

SMILES:

Clc1c(cccc1Cl)C[NH+]1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C18H20Cl2N2/c1-14-5-2-3-8-17(14)22-11-9-21(10-12-22)13-15-6-4-7-16(19)18(15)20/h2-8H,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.16 kcal/mol

Physical Properties
Molecular Weight: 336.286 g/mol	logS: -4.73158	SlogP: 3.47332	Reactive groups: 0

Topological Properties
Globularity: 0.0988828	Sterimol/B1: 2.08229	Sterimol/B2: 3.55321	Sterimol/B3: 4.93547
Sterimol/B4: 6.49686	Sterimol/L: 16.4252

Surface and Volume Properties
Accessible surface: 566.786	Positive charged surface: 325.187	Negative charged surface: 241.599	Volume: 325.375
Hydrophobic surface: 541.352	Hydrophilic surface: 25.434

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:

MMs02651273
PUBCHEM-ZINC00294218