MMsINC Database Search


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

MMsINC code: MMs02049352

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1ccc(N2CC(NC(=O)Nc3cc(ccc3)C(=O)C)CC2=O)cc1

InChI:

InChI=1/C19H18FN3O3/c1-12(24)13-3-2-4-15(9-13)21-19(26)22-16-10-18(25)23(11-16)17-7-5-14(20)6-8-17/h2-9,16H,10-11H2,1H3,(H2,21,22,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6012 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -3.95664	SlogP: 2.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0486646	Sterimol/B1: 2.55888	Sterimol/B2: 3.92236	Sterimol/B3: 4.32499
Sterimol/B4: 6.84945	Sterimol/L: 19.473

Surface and Volume Properties
Accessible surface: 618.47	Positive charged surface: 350.309	Negative charged surface: 268.161	Volume: 320.625
Hydrophobic surface: 481.268	Hydrophilic surface: 137.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.