MMsINC Database Search


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MMsINC code: MMs01417364

Type: Neutral
Formula: C₂₁H₂₄FN₃O₄

SMILES:

Fc1ccc(NC(=O)CNC(=O)COC(=O)c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C21H24FN3O4/c1-3-25(4-2)18-11-5-15(6-12-18)21(28)29-14-20(27)23-13-19(26)24-17-9-7-16(22)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.35 kcal/mol

Physical Properties
Molecular Weight: 401.438 g/mol	logS: -4.81242	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0112381	Sterimol/B1: 2.14337	Sterimol/B2: 2.50726	Sterimol/B3: 4.02613
Sterimol/B4: 6.94169	Sterimol/L: 23.8575

Surface and Volume Properties
Accessible surface: 725.662	Positive charged surface: 450.992	Negative charged surface: 274.67	Volume: 379.875
Hydrophobic surface: 521.585	Hydrophilic surface: 204.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.