MMsINC Database Search


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

MMsINC code: MMs02654229

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC(C)C)-c1ccccc1

InChI:

InChI=1/C19H18FN3O/c1-13(2)21-19(24)18-12-17(15-10-6-7-11-16(15)20)22-23(18)14-8-4-3-5-9-14/h3-13H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2518 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -5.18242	SlogP: 3.8166	Reactive groups: 0

Topological Properties
Globularity: 0.0513077	Sterimol/B1: 2.1882	Sterimol/B2: 2.50216	Sterimol/B3: 4.11692
Sterimol/B4: 10.6132	Sterimol/L: 15.0367

Surface and Volume Properties
Accessible surface: 584.728	Positive charged surface: 328.863	Negative charged surface: 255.864	Volume: 312.5
Hydrophobic surface: 499.791	Hydrophilic surface: 84.937

Pharmacophoric Properties
Hydrogen bond donors: 1	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.