MMsINC Database Search


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

COMGENEX-ZINC06690778

MMsINC code: MMs01186305

Type: Ionized
Formula: C₂₂H₂₃FN₃O₃-

SMILES:

Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-]

InChI:

InChI=1/C22H24FN3O3/c1-14(2)13-26-19-8-7-16(22(28)29)11-18(19)25-20(26)9-10-24-21(27)12-15-5-3-4-6-17(15)23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,24,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2407 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.442 g/mol	logS: -4.82296	SlogP: 2.36264	Reactive groups: 0

Topological Properties
Globularity: 0.0819535	Sterimol/B1: 2.12978	Sterimol/B2: 3.79743	Sterimol/B3: 4.38707
Sterimol/B4: 9.19436	Sterimol/L: 18.3896

Surface and Volume Properties
Accessible surface: 661.163	Positive charged surface: 392.318	Negative charged surface: 268.845	Volume: 381.75
Hydrophobic surface: 491.94	Hydrophilic surface: 169.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01186304
COMGENEX-ZINC06690778