MMsINC Database Search


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

MMsINC code: MMs02067470

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCOCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.629 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -5.30986	SlogP: 3.3716	Reactive groups: 0

Topological Properties
Globularity: 0.0223319	Sterimol/B1: 2.55779	Sterimol/B2: 3.05144	Sterimol/B3: 3.25506
Sterimol/B4: 9.62842	Sterimol/L: 18.6919

Surface and Volume Properties
Accessible surface: 637.91	Positive charged surface: 382.47	Negative charged surface: 250.032	Volume: 347.75
Hydrophobic surface: 538.908	Hydrophilic surface: 99.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.