MMsINC Database Search


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

MMsINC code: MMs01032351

Type: Neutral
Formula: C₂₄H₁₉FN₄O₂

SMILES:

Fc1ccccc1CN1c2ncccc2C(=O)N(CCc2c3c([nH]c2)cccc3)C1=O

InChI:

InChI=1/C24H19FN4O2/c25-20-9-3-1-6-17(20)15-29-22-19(8-5-12-26-22)23(30)28(24(29)31)13-11-16-14-27-21-10-4-2-7-18(16)21/h1-10,12,14,27H,11,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1249 kcal/mol

Physical Properties
Molecular Weight: 414.44 g/mol	logS: -4.96119	SlogP: 4.79347	Reactive groups: 0

Topological Properties
Globularity: 0.0583881	Sterimol/B1: 2.8893	Sterimol/B2: 3.97629	Sterimol/B3: 4.58425
Sterimol/B4: 8.11275	Sterimol/L: 17.9914

Surface and Volume Properties
Accessible surface: 652.74	Positive charged surface: 394.675	Negative charged surface: 253.336	Volume: 380
Hydrophobic surface: 550.767	Hydrophilic surface: 101.973

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.