MMsINC Database Search


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

MMsINC code: MMs01942185

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H22FN3O/c22-17-6-7-19-16(12-17)13-20(24-19)21(26)23-18-8-10-25(11-9-18)14-15-4-2-1-3-5-15/h1-7,12-13,18,24H,8-11,14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5061 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -4.48698	SlogP: 3.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0708677	Sterimol/B1: 2.36361	Sterimol/B2: 3.37563	Sterimol/B3: 4.83784
Sterimol/B4: 6.80768	Sterimol/L: 19.331

Surface and Volume Properties
Accessible surface: 631.344	Positive charged surface: 380.166	Negative charged surface: 245.777	Volume: 340.875
Hydrophobic surface: 559.737	Hydrophilic surface: 71.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01942186
IBS-ZINC05346823