MMsINC Database Search


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

MMsINC code: MMs01189981

Type: Neutral
Formula: C₂₂H₂₅FN₄O

SMILES:

Fc1ccc(-n2nc(C(C)C)c(C(=O)NCc3ccncc3)c2C(C)C)cc1

InChI:

InChI=1/C22H25FN4O/c1-14(2)20-19(22(28)25-13-16-9-11-24-12-10-16)21(15(3)4)27(26-20)18-7-5-17(23)6-8-18/h5-12,14-15H,13H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8204 kcal/mol

Physical Properties
Molecular Weight: 380.467 g/mol	logS: -3.92352	SlogP: 4.8496	Reactive groups: 0

Topological Properties
Globularity: 0.162329	Sterimol/B1: 2.78395	Sterimol/B2: 3.5589	Sterimol/B3: 5.2136
Sterimol/B4: 8.73999	Sterimol/L: 16.7599

Surface and Volume Properties
Accessible surface: 656.734	Positive charged surface: 417.561	Negative charged surface: 239.173	Volume: 377.375
Hydrophobic surface: 535.901	Hydrophilic surface: 120.833

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.