MMsINC Database Search


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

MMsINC code: MMs01382337

Type: Neutral
Formula: C₂₀H₂₀ClFN₂O₂

SMILES:

Clc1cccc(F)c1CN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C)C

InChI:

InChI=1/C20H20ClFN2O2/c1-13-6-8-15(9-7-13)24-11-14(10-19(24)25)20(26)23(2)12-16-17(21)4-3-5-18(16)22/h3-9,14H,10-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7541 kcal/mol

Physical Properties
Molecular Weight: 374.843 g/mol	logS: -4.60589	SlogP: 4.06542	Reactive groups: 0

Topological Properties
Globularity: 0.0599523	Sterimol/B1: 3.06958	Sterimol/B2: 3.74574	Sterimol/B3: 4.48087
Sterimol/B4: 6.31631	Sterimol/L: 17.8498

Surface and Volume Properties
Accessible surface: 601.493	Positive charged surface: 349.363	Negative charged surface: 252.13	Volume: 341
Hydrophobic surface: 548.452	Hydrophilic surface: 53.041

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.