MMsINC Database Search


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MMsINC code: MMs00262711

Type: Neutral
Formula: C₂₀H₁₇Cl₃N₂O

SMILES:

ClC(Cl)(Cl)C(Nc1c2c(ccc1)cccc2)NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H17Cl3N2O/c1-13-6-4-9-15(12-13)18(26)25-19(20(21,22)23)24-17-11-5-8-14-7-2-3-10-16(14)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)=109.685 kcal/mol

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

Topological Properties
Globularity: 0.134167	Sterimol/B1: 2.5499	Sterimol/B2: 4.08403	Sterimol/B3: 4.80155
Sterimol/B4: 8.41844	Sterimol/L: 16.3177

Surface and Volume Properties
Accessible surface: 630.854	Positive charged surface: 250.358	Negative charged surface: 370.389	Volume: 357.375
Hydrophobic surface: 453.168	Hydrophilic surface: 177.686

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.