MMsINC Database Search


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MMsINC code: MMs01036386

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

Fc1ccc(NC(=O)CC=2C(=Nc3n(nc(C)c3-c3ccccc3)C=2C)C)cc1

InChI:

InChI=1/C23H21FN4O/c1-14-20(13-21(29)26-19-11-9-18(24)10-12-19)16(3)28-23(25-14)22(15(2)27-28)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.466 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -6.13945	SlogP: 5.36342	Reactive groups: 0

Topological Properties
Globularity: 0.12069	Sterimol/B1: 2.19285	Sterimol/B2: 2.58374	Sterimol/B3: 6.30339
Sterimol/B4: 7.49527	Sterimol/L: 18.2252

Surface and Volume Properties
Accessible surface: 663.546	Positive charged surface: 378.481	Negative charged surface: 285.065	Volume: 374.5
Hydrophobic surface: 611.227	Hydrophilic surface: 52.319

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.