MMsINC Database Search


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

MMsINC code: MMs01193945

Type: Neutral
Formula: C₂₅H₂₃FN₄O

SMILES:

Fc1ccccc1Cn1ccnc1CN(C(=O)c1ccc(cc1)C)Cc1cccnc1

InChI:

InChI=1/C25H23FN4O/c1-19-8-10-21(11-9-19)25(31)30(16-20-5-4-12-27-15-20)18-24-28-13-14-29(24)17-22-6-2-3-7-23(22)26/h2-15H,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.052 kcal/mol

Physical Properties
Molecular Weight: 414.484 g/mol	logS: -4.56953	SlogP: 5.41572	Reactive groups: 0

Topological Properties
Globularity: 0.324815	Sterimol/B1: 2.17849	Sterimol/B2: 4.01897	Sterimol/B3: 6.75414
Sterimol/B4: 10.4761	Sterimol/L: 14.4152

Surface and Volume Properties
Accessible surface: 667.136	Positive charged surface: 430.139	Negative charged surface: 236.997	Volume: 403
Hydrophobic surface: 591.825	Hydrophilic surface: 75.311

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.