MMsINC Database Search


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MMsINC code: MMs00983969

Type: Neutral
Formula: C₂₄H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C24H25FN2O3/c1-4-30-24(29)21-13-22(19-9-5-16(2)6-10-19)27(17(21)3)15-23(28)26-14-18-7-11-20(25)12-8-18/h5-13H,4,14-15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6627 kcal/mol

Physical Properties
Molecular Weight: 408.473 g/mol	logS: -5.84899	SlogP: 4.93694	Reactive groups: 0

Topological Properties
Globularity: 0.035429	Sterimol/B1: 2.46149	Sterimol/B2: 3.8676	Sterimol/B3: 4.51795
Sterimol/B4: 9.40812	Sterimol/L: 20.4588

Surface and Volume Properties
Accessible surface: 727.827	Positive charged surface: 436.909	Negative charged surface: 290.918	Volume: 397.875
Hydrophobic surface: 627.937	Hydrophilic surface: 99.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.