MMsINC Database Search


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MMsINC code: MMs01049739

Type: Neutral
Formula: C₂₄H₂₆FN₃O

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)N(CC)c1cc(ccc1)C

InChI:

InChI=1/C24H26FN3O/c1-3-27(20-12-7-9-17(2)15-20)24(29)22-21-13-5-4-6-14-28(21)23(26-22)18-10-8-11-19(25)16-18/h7-12,15-16H,3-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.994 kcal/mol

Physical Properties
Molecular Weight: 391.49 g/mol	logS: -6.6239	SlogP: 5.65709	Reactive groups: 0

Topological Properties
Globularity: 0.041998	Sterimol/B1: 2.02405	Sterimol/B2: 3.33678	Sterimol/B3: 4.41661
Sterimol/B4: 8.71982	Sterimol/L: 16.8986

Surface and Volume Properties
Accessible surface: 647.971	Positive charged surface: 414.171	Negative charged surface: 233.799	Volume: 384.125
Hydrophobic surface: 609.687	Hydrophilic surface: 38.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.