MMsINC Database Search


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

MMsINC code: MMs02124471

Type: Neutral
Formula: C₁₈H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)COc1cc(ccc1)C(=O)NNC(=O)NC(C)C

InChI:

InChI=1/C18H20FN3O3/c1-12(2)20-18(24)22-21-17(23)14-4-3-5-16(10-14)25-11-13-6-8-15(19)9-7-13/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2919 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -4.4244	SlogP: 3.0235	Reactive groups: 0

Topological Properties
Globularity: 0.0302269	Sterimol/B1: 2.4514	Sterimol/B2: 4.24324	Sterimol/B3: 4.54174
Sterimol/B4: 4.80782	Sterimol/L: 20.7681

Surface and Volume Properties
Accessible surface: 636.519	Positive charged surface: 359.31	Negative charged surface: 277.209	Volume: 323.875
Hydrophobic surface: 468	Hydrophilic surface: 168.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.