MMsINC Database Search


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MMsINC code: MMs01197733

Type: Neutral
Formula: C₂₄H₂₅FN₄O

SMILES:

Fc1cc(ccc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1C)-c1cc(ccc1)C

InChI:

InChI=1/C24H25FN4O/c1-16-6-4-7-19(14-16)22-26-18(3)17(2)23(27-22)28-10-12-29(13-11-28)24(30)20-8-5-9-21(25)15-20/h4-9,14-15H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.086 kcal/mol

Physical Properties
Molecular Weight: 404.489 g/mol	logS: -6.43815	SlogP: 4.17036	Reactive groups: 0

Topological Properties
Globularity: 0.0843955	Sterimol/B1: 3.45982	Sterimol/B2: 4.07729	Sterimol/B3: 4.87372
Sterimol/B4: 8.75925	Sterimol/L: 17.226

Surface and Volume Properties
Accessible surface: 689.428	Positive charged surface: 422.915	Negative charged surface: 260.968	Volume: 395.25
Hydrophobic surface: 630.175	Hydrophilic surface: 59.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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.