MMsINC Database Search


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

MMsINC code: MMs01954610

Type: Neutral
Formula: C₂₁H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(cc2)C)C1

InChI:

InChI=1/C21H18FN3O/c1-13-2-8-17(9-3-13)24-21-23-12-18-19(25-21)10-15(11-20(18)26)14-4-6-16(22)7-5-14/h2-9,12,15H,10-11H2,1H3,(H,23,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7851 kcal/mol

Physical Properties
Molecular Weight: 347.393 g/mol	logS: -5.50625	SlogP: 4.58039	Reactive groups: 0

Topological Properties
Globularity: 0.0355254	Sterimol/B1: 3.77179	Sterimol/B2: 3.86585	Sterimol/B3: 4.61788
Sterimol/B4: 4.69479	Sterimol/L: 19.816

Surface and Volume Properties
Accessible surface: 604.141	Positive charged surface: 362.975	Negative charged surface: 241.166	Volume: 327.625
Hydrophobic surface: 518.829	Hydrophilic surface: 85.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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.