MMsINC Database Search


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

MMsINC code: MMs00931059

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccccc1C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H18FN3O/c1-14-10-12-24-19(13-14)26-21(16-6-2-3-7-18(16)23)17-9-8-15-5-4-11-25-20(15)22(17)27/h2-13,21,27H,1H3,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9942 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -4.76575	SlogP: 5.07992	Reactive groups: 0

Topological Properties
Globularity: 0.126437	Sterimol/B1: 2.38231	Sterimol/B2: 3.3574	Sterimol/B3: 5.85382
Sterimol/B4: 8.06202	Sterimol/L: 15.7131

Surface and Volume Properties
Accessible surface: 606.049	Positive charged surface: 370.823	Negative charged surface: 230.1	Volume: 342
Hydrophobic surface: 520.291	Hydrophilic surface: 85.758

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.