MMsINC Database Search


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

MMsINC code: MMs01962987

Type: Neutral
Formula: C₁₉H₁₅FN₂O

SMILES:

Fc1ccc(-n2ncc3c2CC(CC3=O)c2ccccc2)cc1

InChI:

InChI=1/C19H15FN2O/c20-15-6-8-16(9-7-15)22-18-10-14(13-4-2-1-3-5-13)11-19(23)17(18)12-21-22/h1-9,12,14H,10-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7247 kcal/mol

Physical Properties
Molecular Weight: 306.34 g/mol	logS: -4.06132	SlogP: 3.92407	Reactive groups: 0

Topological Properties
Globularity: 0.106277	Sterimol/B1: 3.11287	Sterimol/B2: 3.57686	Sterimol/B3: 3.79124
Sterimol/B4: 8.06972	Sterimol/L: 14.0288

Surface and Volume Properties
Accessible surface: 535.134	Positive charged surface: 284.577	Negative charged surface: 250.557	Volume: 290.375
Hydrophobic surface: 470.022	Hydrophilic surface: 65.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.