MMsINC Database Search


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

ASINEX-ZINC04756199

MMsINC code: MMs00369892

Type: Tautomer
Formula: C₂₄H₂₅FN₂O₄

SMILES:

Fc1ccccc1C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H25FN2O4/c1-16-6-8-17(9-7-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)11-10-26-12-14-31-15-13-26/h2-9,21,29H,10-15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.629 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.472 g/mol	logS: -4.82087	SlogP: 3.14012	Reactive groups: 1

Topological Properties
Globularity: 0.189516	Sterimol/B1: 2.41675	Sterimol/B2: 3.47322	Sterimol/B3: 7.3064
Sterimol/B4: 9.91736	Sterimol/L: 16.1684

Surface and Volume Properties
Accessible surface: 688.871	Positive charged surface: 448.93	Negative charged surface: 239.941	Volume: 398
Hydrophobic surface: 566.91	Hydrophilic surface: 121.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00369891
ASINEX-ZINC04756199