MMsINC Database Search


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

MMsINC code: MMs01188255

Type: Ionized
Formula: C₂₀H₁₉FN₃O₃-

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)C(C)C)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C20H20FN3O3/c1-12(2)19(25)22-10-18-23-16-9-14(20(26)27)5-8-17(16)24(18)11-13-3-6-15(21)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,22,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0968 kcal/mol

Physical Properties
Molecular Weight: 368.388 g/mol	logS: -4.38017	SlogP: 2.3922	Reactive groups: 0

Topological Properties
Globularity: 0.126226	Sterimol/B1: 3.97407	Sterimol/B2: 4.14239	Sterimol/B3: 4.24043
Sterimol/B4: 5.54773	Sterimol/L: 16.2326

Surface and Volume Properties
Accessible surface: 578.061	Positive charged surface: 310.865	Negative charged surface: 267.196	Volume: 345.375
Hydrophobic surface: 390.003	Hydrophilic surface: 188.058

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:

MMs01188254
COMGENEX-ZINC06696482