MMsINC Database Search


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

MMsINC code: MMs00660469

Type: Neutral
Formula: C₂₁H₂₀ClFN₂O₃

SMILES:

Clc1ccc(cc1)C1(O)CCN(CC1)C1CC(=O)N(C1=O)c1ccc(F)cc1

InChI:

InChI=1/C21H20ClFN2O3/c22-15-3-1-14(2-4-15)21(28)9-11-24(12-10-21)18-13-19(26)25(20(18)27)17-7-5-16(23)6-8-17/h1-8,18,28H,9-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7381 kcal/mol

Physical Properties
Molecular Weight: 402.853 g/mol	logS: -4.94395	SlogP: 3.4061	Reactive groups: 0

Topological Properties
Globularity: 0.0778317	Sterimol/B1: 2.88778	Sterimol/B2: 3.46659	Sterimol/B3: 4.25066
Sterimol/B4: 6.76471	Sterimol/L: 18.6861

Surface and Volume Properties
Accessible surface: 619.303	Positive charged surface: 315.083	Negative charged surface: 304.22	Volume: 354.875
Hydrophobic surface: 529.582	Hydrophilic surface: 89.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.