MMsINC Database Search


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

MMsINC code: MMs01060114

Type: Neutral
Formula: C₂₁H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCOC)c(C)c1C

InChI:

InChI=1/C21H23FN2O2/c1-14-15(2)24(13-16-4-7-18(22)8-5-16)20-9-6-17(12-19(14)20)21(25)23-10-11-26-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7674 kcal/mol

Physical Properties
Molecular Weight: 354.425 g/mol	logS: -4.3943	SlogP: 4.08814	Reactive groups: 0

Topological Properties
Globularity: 0.0526005	Sterimol/B1: 2.28845	Sterimol/B2: 2.84646	Sterimol/B3: 4.66414
Sterimol/B4: 9.74648	Sterimol/L: 16.85

Surface and Volume Properties
Accessible surface: 638.728	Positive charged surface: 412.136	Negative charged surface: 220.786	Volume: 349.625
Hydrophobic surface: 574.958	Hydrophilic surface: 63.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.