MMsINC Database Search


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MMsINC code: MMs01552106

Type: Neutral
Formula: C₂₂H₂₅FN₂O₄

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)COC(=O)c1ccc(cc1)CC)CC

InChI:

InChI=1/C22H25FN2O4/c1-3-16-5-9-18(10-6-16)22(28)29-15-21(27)25(4-2)14-20(26)24-13-17-7-11-19(23)12-8-17/h5-12H,3-4,13-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0381 kcal/mol

Physical Properties
Molecular Weight: 400.45 g/mol	logS: -5.38499	SlogP: 2.97617	Reactive groups: 0

Topological Properties
Globularity: 0.0236939	Sterimol/B1: 2.76779	Sterimol/B2: 2.83038	Sterimol/B3: 3.79808
Sterimol/B4: 9.75533	Sterimol/L: 21.7922

Surface and Volume Properties
Accessible surface: 737.889	Positive charged surface: 443.595	Negative charged surface: 294.294	Volume: 387.125
Hydrophobic surface: 574.138	Hydrophilic surface: 163.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.