MMsINC Database Search


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

MMsINC code: MMs03183216

Type: Neutral
Formula: C₂₄H₂₅FN₄O₂

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCN(CC1)C(=O)C

InChI:

InChI=1/C24H25FN4O2/c1-16-8-9-22(17(2)14-16)29-23(15-21(26-29)19-6-4-5-7-20(19)25)24(31)28-12-10-27(11-13-28)18(3)30/h4-9,14-15H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.547 kcal/mol

Physical Properties
Molecular Weight: 420.488 g/mol	logS: -5.27918	SlogP: 3.59954	Reactive groups: 0

Topological Properties
Globularity: 0.0765059	Sterimol/B1: 2.18619	Sterimol/B2: 2.50132	Sterimol/B3: 4.61468
Sterimol/B4: 13.506	Sterimol/L: 15.7365

Surface and Volume Properties
Accessible surface: 685.635	Positive charged surface: 425.385	Negative charged surface: 260.251	Volume: 402.375
Hydrophobic surface: 610.962	Hydrophilic surface: 74.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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.