MMsINC Database Search


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

MMsINC code: MMs01148162

Type: Neutral
Formula: C₂₃H₂₄FN₅O

SMILES:

Fc1ccccc1NC(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H24FN5O/c1-3-28(2)22-17-15-29(23(30)26-20-12-8-7-11-18(20)24)14-13-19(17)25-21(27-22)16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.92 kcal/mol

Physical Properties
Molecular Weight: 405.477 g/mol	logS: -5.87627	SlogP: 4.59537	Reactive groups: 0

Topological Properties
Globularity: 0.0935878	Sterimol/B1: 2.10409	Sterimol/B2: 2.93582	Sterimol/B3: 5.65938
Sterimol/B4: 9.38837	Sterimol/L: 19.3031

Surface and Volume Properties
Accessible surface: 683.488	Positive charged surface: 441.806	Negative charged surface: 236.519	Volume: 388.125
Hydrophobic surface: 607.465	Hydrophilic surface: 76.023

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.