MMsINC Database Search


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

MMsINC code: MMs00978731

Type: Neutral
Formula: C₁₈H₁₄Cl₂F₂N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2cc(F)c(F)cc2)ccc1Cl

InChI:

InChI=1/C18H14Cl2F2N2O/c19-12-5-4-11(9-13(12)20)24-17(10-3-6-14(21)15(22)8-10)23-7-1-2-16(23)18(24)25/h3-6,8-9,16-17H,1-2,7H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.674 kcal/mol

Physical Properties
Molecular Weight: 383.225 g/mol	logS: -5.78726	SlogP: 4.8769	Reactive groups: 0

Topological Properties
Globularity: 0.19218	Sterimol/B1: 2.59779	Sterimol/B2: 3.47139	Sterimol/B3: 5.43085
Sterimol/B4: 7.7842	Sterimol/L: 13.5849

Surface and Volume Properties
Accessible surface: 537.131	Positive charged surface: 240.915	Negative charged surface: 296.216	Volume: 311.375
Hydrophobic surface: 501.313	Hydrophilic surface: 35.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.