MMsINC Database Search


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

MMsINC code: MMs00999600

Type: Neutral
Formula: C₂₃H₂₃FN₄O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)N1CCC(CC1)C)-c1ccccc1

InChI:

InChI=1/C23H23FN4O2/c1-16-10-12-27(13-11-16)23(30)20-15-25-28(19-8-3-2-4-9-19)21(20)26-22(29)17-6-5-7-18(24)14-17/h2-9,14-16H,10-13H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.341 kcal/mol

Physical Properties
Molecular Weight: 406.461 g/mol	logS: -5.42453	SlogP: 4.1358	Reactive groups: 0

Topological Properties
Globularity: 0.0936858	Sterimol/B1: 2.21119	Sterimol/B2: 5.71248	Sterimol/B3: 5.83321
Sterimol/B4: 7.45767	Sterimol/L: 16.2698

Surface and Volume Properties
Accessible surface: 659.593	Positive charged surface: 394.01	Negative charged surface: 265.583	Volume: 384.375
Hydrophobic surface: 585.945	Hydrophilic surface: 73.648

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.