MMsINC Database Search


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MMsINC code: MMs01774010

Type: Neutral
Formula: C₂₂H₁₉Cl₃N₂O

SMILES:

Clc1cc(NCC(O)Cn2c3c(cc(Cl)cc3)c3cc(Cl)ccc23)ccc1C

InChI:

InChI=1/C22H19Cl3N2O/c1-13-2-5-16(10-20(13)25)26-11-17(28)12-27-21-6-3-14(23)8-18(21)19-9-15(24)4-7-22(19)27/h2-10,17,26,28H,11-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5756 kcal/mol

Physical Properties
Molecular Weight: 433.766 g/mol	logS: -7.16707	SlogP: 6.80252	Reactive groups: 0

Topological Properties
Globularity: 0.0499405	Sterimol/B1: 4.20648	Sterimol/B2: 4.51757	Sterimol/B3: 6.07596
Sterimol/B4: 6.45625	Sterimol/L: 18.4617

Surface and Volume Properties
Accessible surface: 683.446	Positive charged surface: 287.699	Negative charged surface: 384.136	Volume: 387.5
Hydrophobic surface: 638.655	Hydrophilic surface: 44.791

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.