MMsINC Database Search


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MMsINC code: MMs00263140

Type: Neutral
Formula: C₂₀H₁₇Cl₃N₂O

SMILES:

ClC(Cl)(Cl)C(Nc1cc2c(cc1)cccc2)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H17Cl3N2O/c1-13-5-4-8-16(11-13)18(26)25-19(20(21,22)23)24-17-10-9-14-6-2-3-7-15(14)12-17/h2-12,19,24H,1H3,(H,25,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.132 kcal/mol

Physical Properties
Molecular Weight: 407.728 g/mol	logS: -7.7621	SlogP: 6.10632	Reactive groups: 0

Topological Properties
Globularity: 0.0931394	Sterimol/B1: 2.30255	Sterimol/B2: 3.97273	Sterimol/B3: 4.11925
Sterimol/B4: 9.50682	Sterimol/L: 16.3764

Surface and Volume Properties
Accessible surface: 637.316	Positive charged surface: 259.026	Negative charged surface: 367.933	Volume: 358.125
Hydrophobic surface: 451.481	Hydrophilic surface: 185.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.