MMsINC Database Search


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MMsINC code: MMs01070178

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCc2ccccc2C)C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.942 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -6.6741	SlogP: 4.68126	Reactive groups: 0

Topological Properties
Globularity: 0.0598016	Sterimol/B1: 2.18586	Sterimol/B2: 4.31729	Sterimol/B3: 5.89869
Sterimol/B4: 6.74087	Sterimol/L: 19.142

Surface and Volume Properties
Accessible surface: 663.405	Positive charged surface: 370.491	Negative charged surface: 287.716	Volume: 374.25
Hydrophobic surface: 617.324	Hydrophilic surface: 46.081

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

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Ions/Tautomers related molecules: no related molecules available.