MMsINC Database Search


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

MMsINC code: MMs03057570

Type: Neutral
Formula: C₁₈H₁₇Cl₂F₃N₂

SMILES:

Clc1c(cccc1Cl)C(N1CCNCC1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H17Cl2F3N2/c19-15-3-1-2-14(16(15)20)17(25-10-8-24-9-11-25)12-4-6-13(7-5-12)18(21,22)23/h1-7,17,24H,8-11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.535 kcal/mol

Physical Properties
Molecular Weight: 389.248 g/mol	logS: -5.46514	SlogP: 5.4138	Reactive groups: 0

Topological Properties
Globularity: 0.19665	Sterimol/B1: 2.40795	Sterimol/B2: 4.58046	Sterimol/B3: 5.88354
Sterimol/B4: 8.57613	Sterimol/L: 13.414

Surface and Volume Properties
Accessible surface: 560.87	Positive charged surface: 268.465	Negative charged surface: 292.405	Volume: 324.125
Hydrophobic surface: 428.798	Hydrophilic surface: 132.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03057571
PUBCHEM-ZINC03724741