MMsINC Database Search


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MMsINC code: MMs01034199

Type: Neutral
Formula: C₂₅H₂₉FN₂O₃

SMILES:

Fc1ccccc1Cn1c(C)c(CNCCc2ccc(OCC)cc2)c(C(O)=O)c1C

InChI:

InChI=1/C25H29FN2O3/c1-4-31-21-11-9-19(10-12-21)13-14-27-15-22-17(2)28(18(3)24(22)25(29)30)16-20-7-5-6-8-23(20)26/h5-12,27H,4,13-16H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5504 kcal/mol

Physical Properties
Molecular Weight: 424.516 g/mol	logS: -4.32863	SlogP: 5.25431	Reactive groups: 0

Topological Properties
Globularity: 0.0395315	Sterimol/B1: 2.93115	Sterimol/B2: 4.5331	Sterimol/B3: 4.78226
Sterimol/B4: 5.90281	Sterimol/L: 22.5872

Surface and Volume Properties
Accessible surface: 752.951	Positive charged surface: 472.677	Negative charged surface: 280.274	Volume: 420.875
Hydrophobic surface: 605.125	Hydrophilic surface: 147.826

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.