MMsINC Database Search


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

MMsINC code: MMs01026119

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1ccccc1CNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C21H19FN4O2/c22-16-7-2-1-6-15(16)14-24-19(27)10-5-13-26-20-17(8-3-11-23-20)25-12-4-9-18(25)21(26)28/h1-4,6-9,11-12H,5,10,13-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1319 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -3.28965	SlogP: 3.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0291833	Sterimol/B1: 3.4312	Sterimol/B2: 3.50677	Sterimol/B3: 4.06014
Sterimol/B4: 6.73856	Sterimol/L: 19.8221

Surface and Volume Properties
Accessible surface: 652.458	Positive charged surface: 382.825	Negative charged surface: 269.633	Volume: 351.375
Hydrophobic surface: 534.189	Hydrophilic surface: 118.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.