MMsINC Database Search


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MMsINC code: MMs01374081

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1NC(=O)C[NH+](Cc1ccccc1C)C

InChI:

InChI=1/C17H18Cl2N2O/c1-12-5-3-4-6-13(12)10-21(2)11-17(22)20-16-8-7-14(18)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.591 kcal/mol

Physical Properties
Molecular Weight: 338.258 g/mol	logS: -5.17087	SlogP: 3.22162	Reactive groups: 0

Topological Properties
Globularity: 0.0590887	Sterimol/B1: 2.46536	Sterimol/B2: 2.46765	Sterimol/B3: 4.62146
Sterimol/B4: 6.37189	Sterimol/L: 18.3592

Surface and Volume Properties
Accessible surface: 584.411	Positive charged surface: 301.261	Negative charged surface: 283.15	Volume: 320.125
Hydrophobic surface: 529.645	Hydrophilic surface: 54.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01374080
ENAMINE-ZINC03327163