MMsINC Database Search


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

MMsINC code: MMs00855904

Type: Neutral
Formula: C₂₁H₁₇Cl₃N₂O

SMILES:

Clc1cc(NCC(O)Cn2c3c(cc(Cl)cc3)c3cc(Cl)ccc23)ccc1

InChI:

InChI=1/C21H17Cl3N2O/c22-13-2-1-3-16(8-13)25-11-17(27)12-26-20-6-4-14(23)9-18(20)19-10-15(24)5-7-21(19)26/h1-10,17,25,27H,11-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9406 kcal/mol

Physical Properties
Molecular Weight: 419.739 g/mol	logS: -7.0066	SlogP: 6.4941	Reactive groups: 0

Topological Properties
Globularity: 0.0626917	Sterimol/B1: 2.70566	Sterimol/B2: 6.02244	Sterimol/B3: 6.08115
Sterimol/B4: 6.46101	Sterimol/L: 17.4421

Surface and Volume Properties
Accessible surface: 654.632	Positive charged surface: 260.482	Negative charged surface: 383.789	Volume: 368.875
Hydrophobic surface: 610.827	Hydrophilic surface: 43.805

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.