MMsINC Database Search


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MMsINC code: MMs03652157

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O

SMILES:

Clc1c(NC(=O)NCCCCC)cccc1Cl

InChI:

InChI=1/C12H16Cl2N2O/c1-2-3-4-8-15-12(17)16-10-7-5-6-9(13)11(10)14/h5-7H,2-4,8H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8989 kcal/mol

Physical Properties
Molecular Weight: 275.179 g/mol	logS: -4.45619	SlogP: 4.3051	Reactive groups: 0

Topological Properties
Globularity: 0.0193813	Sterimol/B1: 2.63297	Sterimol/B2: 3.00525	Sterimol/B3: 3.69458
Sterimol/B4: 5.28927	Sterimol/L: 17.7608

Surface and Volume Properties
Accessible surface: 516.641	Positive charged surface: 295.875	Negative charged surface: 220.766	Volume: 250.625
Hydrophobic surface: 433.923	Hydrophilic surface: 82.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.