MMsINC Database Search


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

MMsINC code: MMs02042798

Type: Neutral
Formula: C₂₂H₂₇FN₂O₃

SMILES:

Fc1ccccc1N1CCN(CC1)CC(O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C22H27FN2O3/c1-2-22(27)17-7-9-19(10-8-17)28-16-18(26)15-24-11-13-25(14-12-24)21-6-4-3-5-20(21)23/h3-10,18,26H,2,11-16H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.028 kcal/mol

Physical Properties
Molecular Weight: 386.467 g/mol	logS: -3.81022	SlogP: 2.9803	Reactive groups: 0

Topological Properties
Globularity: 0.0271068	Sterimol/B1: 2.98624	Sterimol/B2: 3.33276	Sterimol/B3: 4.19503
Sterimol/B4: 5.45367	Sterimol/L: 23.3901

Surface and Volume Properties
Accessible surface: 689.764	Positive charged surface: 462.99	Negative charged surface: 226.774	Volume: 379.875
Hydrophobic surface: 578.48	Hydrophilic surface: 111.284

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

MMs02042799
IFLAB-ZINC04335329