MMsINC Database Search


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

MMsINC code: MMs01342501

Type: Neutral
Formula: C₁₉H₂₀FN₃

SMILES:

Fc1ccc(cc1)-c1c[nH]nc1C(C)(C)c1ccccc1NC

InChI:

InChI=1/C19H20FN3/c1-19(2,16-6-4-5-7-17(16)21-3)18-15(12-22-23-18)13-8-10-14(20)11-9-13/h4-12,21H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.045 kcal/mol

Physical Properties
Molecular Weight: 309.388 g/mol	logS: -4.69813	SlogP: 4.5834	Reactive groups: 0

Topological Properties
Globularity: 0.366114	Sterimol/B1: 2.22002	Sterimol/B2: 4.95397	Sterimol/B3: 6.17459
Sterimol/B4: 6.23841	Sterimol/L: 12.5712

Surface and Volume Properties
Accessible surface: 508.687	Positive charged surface: 320.02	Negative charged surface: 188.667	Volume: 304.375
Hydrophobic surface: 415.46	Hydrophilic surface: 93.227

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.