MMsINC Database Search


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

MMsINC code: MMs01191227

Type: Neutral
Formula: C₂₄H₂₅F₂N₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1n(Cc2ccc(F)cc2)c(cc1C)C

InChI:

InChI=1/C24H25F2N3O/c1-17-15-18(2)29(16-19-7-9-20(25)10-8-19)23(17)24(30)28-13-11-27(12-14-28)22-6-4-3-5-21(22)26/h3-10,15H,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.753 kcal/mol

Physical Properties
Molecular Weight: 409.48 g/mol	logS: -4.61748	SlogP: 4.66024	Reactive groups: 0

Topological Properties
Globularity: 0.104845	Sterimol/B1: 2.18602	Sterimol/B2: 2.84324	Sterimol/B3: 6.0706
Sterimol/B4: 7.21653	Sterimol/L: 18.6044

Surface and Volume Properties
Accessible surface: 660.079	Positive charged surface: 385.549	Negative charged surface: 274.53	Volume: 396.5
Hydrophobic surface: 623.571	Hydrophilic surface: 36.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.