MMsINC Database Search


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

MMsINC code: MMs01300142

Type: Neutral
Formula: C₁₈H₁₇Cl₂FN₂O

SMILES:

ClC(Cl)=C(NC(=O)NC(C)c1ccccc1)c1cc(F)c(cc1)C

InChI:

InChI=1/C18H17Cl2FN2O/c1-11-8-9-14(10-15(11)21)16(17(19)20)23-18(24)22-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,22,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.243 kcal/mol

Physical Properties
Molecular Weight: 367.251 g/mol	logS: -6.14623	SlogP: 5.50262	Reactive groups: 0

Topological Properties
Globularity: 0.0818913	Sterimol/B1: 2.32345	Sterimol/B2: 3.70825	Sterimol/B3: 3.79794
Sterimol/B4: 8.67556	Sterimol/L: 17.1341

Surface and Volume Properties
Accessible surface: 600.691	Positive charged surface: 285.903	Negative charged surface: 314.788	Volume: 327.25
Hydrophobic surface: 535.228	Hydrophilic surface: 65.463

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.