MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01113052

Type: Neutral
Formula: C₂₂H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)N1C(C1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H15Cl2NO2/c23-16-11-12-17(18(24)13-16)22(27)25-19(14-7-3-1-4-8-14)20(25)21(26)15-9-5-2-6-10-15/h1-13,19-20H/t19-,20-,25?/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.775 kcal/mol

Physical Properties
Molecular Weight: 396.273 g/mol	logS: -6.90959	SlogP: 5.5375	Reactive groups: 1

Topological Properties
Globularity: 0.131617	Sterimol/B1: 2.097	Sterimol/B2: 2.6609	Sterimol/B3: 5.29029
Sterimol/B4: 7.76744	Sterimol/L: 15.3589

Surface and Volume Properties
Accessible surface: 609.35	Positive charged surface: 277.474	Negative charged surface: 331.876	Volume: 356.625
Hydrophobic surface: 570.438	Hydrophilic surface: 38.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.