MMsINC Database Search


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MMsINC code: MMs01300861

Type: Neutral
Formula: C₁₇H₂₁Cl₂FN₂O

SMILES:

ClC(Cl)=C(NC(=O)N(C)C1CCCCC1)c1cc(F)c(cc1)C

InChI:

InChI=1/C17H21Cl2FN2O/c1-11-8-9-12(10-14(11)20)15(16(18)19)21-17(23)22(2)13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3127 kcal/mol

Physical Properties
Molecular Weight: 359.272 g/mol	logS: -5.41627	SlogP: 5.32082	Reactive groups: 0

Topological Properties
Globularity: 0.108308	Sterimol/B1: 2.22189	Sterimol/B2: 3.68528	Sterimol/B3: 3.7393
Sterimol/B4: 9.25199	Sterimol/L: 14.9521

Surface and Volume Properties
Accessible surface: 590.485	Positive charged surface: 338.405	Negative charged surface: 252.08	Volume: 327
Hydrophobic surface: 561.259	Hydrophilic surface: 29.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.