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MMsINC code: MMs01151251

Type: Neutral
Formula: C₁₈H₂₀Cl₂N+

SMILES:

Clc1cc(Cl)ccc1CC[NH2+]C\C(=C/c1ccccc1)\C

InChI:

InChI=1/C18H19Cl2N/c1-14(11-15-5-3-2-4-6-15)13-21-10-9-16-7-8-17(19)12-18(16)20/h2-8,11-12,21H,9-10,13H2,1H3/p+1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2851 kcal/mol

Physical Properties
Molecular Weight: 321.271 g/mol	logS: -4.92171	SlogP: 4.20277	Reactive groups: 0

Topological Properties
Globularity: 0.0496729	Sterimol/B1: 2.61634	Sterimol/B2: 3.09019	Sterimol/B3: 4.22982
Sterimol/B4: 5.70628	Sterimol/L: 19.9556

Surface and Volume Properties
Accessible surface: 609.157	Positive charged surface: 325.897	Negative charged surface: 283.259	Volume: 321.5
Hydrophobic surface: 579.065	Hydrophilic surface: 30.092

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

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Ions/Tautomers related molecules

MMs01151252
COMGENEX-ZINC04594374