MMsINC Database Search


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

IBS-ZINC01806843

MMsINC code: MMs01776005

Type: Neutral
Formula: C₂₄H₂₇FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1cc(OCCC)ccc1

InChI:

InChI=1/C24H27FN2O4/c1-4-14-31-19-7-5-6-17(15-19)21-20(22(28)16-8-10-18(25)11-9-16)23(29)24(30)27(21)13-12-26(2)3/h5-11,15,21,29H,4,12-14H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1363 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.488 g/mol	logS: -4.63483	SlogP: 3.8499	Reactive groups: 1

Topological Properties
Globularity: 0.185914	Sterimol/B1: 2.33446	Sterimol/B2: 4.41733	Sterimol/B3: 4.45039
Sterimol/B4: 11.3598	Sterimol/L: 14.4415

Surface and Volume Properties
Accessible surface: 712.352	Positive charged surface: 478.586	Negative charged surface: 233.766	Volume: 408.875
Hydrophobic surface: 572.466	Hydrophilic surface: 139.886

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:

Ions/Tautomers related molecules

MMs01776011 IBS-ZINC01806843	MMs01776009 IBS-ZINC01806843	MMs01776012 IBS-ZINC01806843
MMs01776006 IBS-ZINC01806843	MMs01776007 IBS-ZINC01806843	MMs01776010 IBS-ZINC01806843
MMs01776008 IBS-ZINC01806843