MMsINC Database Search


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MMsINC code: MMs01705234

Type: Ionized
Formula: C₁₇H₁₇Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1NC(=O)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C17H16Cl2N2O/c18-14-5-6-16(15(19)9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3948 kcal/mol

Physical Properties
Molecular Weight: 336.242 g/mol	logS: -4.88082	SlogP: 2.83947	Reactive groups: 0

Topological Properties
Globularity: 0.0595864	Sterimol/B1: 3.24501	Sterimol/B2: 3.37749	Sterimol/B3: 4.09725
Sterimol/B4: 5.9694	Sterimol/L: 17.8729

Surface and Volume Properties
Accessible surface: 571.018	Positive charged surface: 295.708	Negative charged surface: 275.309	Volume: 309.5
Hydrophobic surface: 521.897	Hydrophilic surface: 49.121

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

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Parent related molecule:

MMs01705233
ENAMINE-ZINC06849167