MMsINC Database Search


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MMsINC code: MMs00060107

Type: Ionized
Formula: C₁₈H₁₉Cl₂N₂O+

SMILES:

Clc1cccc(Cl)c1C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H18Cl2N2O/c19-15-7-4-8-16(20)17(15)18(23)22-11-9-21(10-12-22)13-14-5-2-1-3-6-14/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0269 kcal/mol

Physical Properties
Molecular Weight: 350.269 g/mol	logS: -4.68384	SlogP: 2.8007	Reactive groups: 0

Topological Properties
Globularity: 0.111818	Sterimol/B1: 2.86788	Sterimol/B2: 3.81181	Sterimol/B3: 5.4056
Sterimol/B4: 6.73361	Sterimol/L: 14.9523

Surface and Volume Properties
Accessible surface: 574.916	Positive charged surface: 312.56	Negative charged surface: 262.357	Volume: 326.5
Hydrophobic surface: 529.111	Hydrophilic surface: 45.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00060106
ASINEX-ZINC00030124