MMsINC Database Search


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MMsINC code: MMs03159907

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)C(N1C=C(C=CC1=O)C)C(=O)NCCCC

InChI:

InChI=1/C19H21FN2O3/c1-3-4-11-21-19(25)17(22-12-13(2)5-10-16(22)23)18(24)14-6-8-15(20)9-7-14/h5-10,12,17H,3-4,11H2,1-2H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.529 kcal/mol

Physical Properties
Molecular Weight: 344.386 g/mol	logS: -4.2123	SlogP: 2.5955	Reactive groups: 0

Topological Properties
Globularity: 0.121239	Sterimol/B1: 2.84829	Sterimol/B2: 3.57491	Sterimol/B3: 4.5579
Sterimol/B4: 8.66611	Sterimol/L: 16.2864

Surface and Volume Properties
Accessible surface: 604.484	Positive charged surface: 358.828	Negative charged surface: 245.656	Volume: 328.125
Hydrophobic surface: 518.375	Hydrophilic surface: 86.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.