MMsINC Database Search


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MMsINC code: MMs01167046

Type: Neutral
Formula: C₂₄H₂₆FN₃O

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C24H26FN3O/c1-16-10-12-27(13-11-16)24(29)23-15-21(19-6-4-5-7-20(19)25)26-28(23)22-9-8-17(2)14-18(22)3/h4-9,14-16H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.686 kcal/mol

Physical Properties
Molecular Weight: 391.49 g/mol	logS: -6.32577	SlogP: 5.16734	Reactive groups: 0

Topological Properties
Globularity: 0.143619	Sterimol/B1: 2.43155	Sterimol/B2: 3.89196	Sterimol/B3: 4.42995
Sterimol/B4: 12.5696	Sterimol/L: 14.8881

Surface and Volume Properties
Accessible surface: 661.526	Positive charged surface: 426.904	Negative charged surface: 234.622	Volume: 389.5
Hydrophobic surface: 611.273	Hydrophilic surface: 50.253

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.