MMsINC Database Search


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MMsINC code: MMs01065917

Type: Neutral
Formula: C₂₄H₂₃FN₄O₂

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)NCc3ccc(OCC)cc3)c2-n2cccc2)cc1

InChI:

InChI=1/C24H23FN4O2/c1-3-31-21-12-6-18(7-13-21)16-26-23(30)22-17(2)27-29(20-10-8-19(25)9-11-20)24(22)28-14-4-5-15-28/h4-15H,3,16H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8706 kcal/mol

Physical Properties
Molecular Weight: 418.472 g/mol	logS: -4.91113	SlogP: 4.70562	Reactive groups: 0

Topological Properties
Globularity: 0.0949789	Sterimol/B1: 2.53855	Sterimol/B2: 3.08394	Sterimol/B3: 6.09061
Sterimol/B4: 7.91006	Sterimol/L: 19.6279

Surface and Volume Properties
Accessible surface: 709.367	Positive charged surface: 400.636	Negative charged surface: 308.731	Volume: 400
Hydrophobic surface: 606.019	Hydrophilic surface: 103.348

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.