MMsINC Database Search


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MMsINC code: MMs00691241

Type: Neutral
Formula: C₁₉H₂₃Cl₂N₂+

SMILES:

Clc1cc(Cl)ccc1C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C19H22Cl2N2/c1-14-4-3-5-19(15(14)2)23-10-8-22(9-11-23)13-16-6-7-17(20)12-18(16)21/h3-7,12H,8-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7584 kcal/mol

Physical Properties
Molecular Weight: 350.313 g/mol	logS: -5.2055	SlogP: 3.78174	Reactive groups: 0

Topological Properties
Globularity: 0.0808803	Sterimol/B1: 2.31847	Sterimol/B2: 3.93164	Sterimol/B3: 4.06623
Sterimol/B4: 6.44098	Sterimol/L: 17.5161

Surface and Volume Properties
Accessible surface: 594.313	Positive charged surface: 336.805	Negative charged surface: 257.508	Volume: 344.375
Hydrophobic surface: 570.484	Hydrophilic surface: 23.829

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

MMs00691242
CHEMBRIDGE-ZINC01227470