MMsINC Database Search


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

MMsINC code: MMs01788189

Type: Neutral
Formula: C₂₁H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCO

InChI:

InChI=1/C21H18FN3O2/c22-14-8-6-13(7-9-14)19-20-16(15-4-1-2-5-17(15)24-20)12-18(25-19)21(27)23-10-3-11-26/h1-2,4-9,12,24,26H,3,10-11H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9234 kcal/mol

Physical Properties
Molecular Weight: 363.392 g/mol	logS: -5.25176	SlogP: 3.6344	Reactive groups: 0

Topological Properties
Globularity: 0.0164665	Sterimol/B1: 2.48048	Sterimol/B2: 2.69823	Sterimol/B3: 2.85452
Sterimol/B4: 11.2412	Sterimol/L: 18.4863

Surface and Volume Properties
Accessible surface: 636.137	Positive charged surface: 358.498	Negative charged surface: 262.156	Volume: 337.625
Hydrophobic surface: 515.24	Hydrophilic surface: 120.897

Pharmacophoric Properties
Hydrogen bond donors: 3	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.