MMsINC Database Search


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MMsINC code: MMs01960059

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1cc(NC(=O)CCCCCN2C(=O)c3c(NC2=O)cccc3)ccc1

InChI:

InChI=1/C20H20FN3O3/c21-14-7-6-8-15(13-14)22-18(25)11-2-1-5-12-24-19(26)16-9-3-4-10-17(16)23-20(24)27/h3-4,6-10,13H,1-2,5,11-12H2,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2719 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -4.61055	SlogP: 4.0125	Reactive groups: 0

Topological Properties
Globularity: 0.0466393	Sterimol/B1: 2.57747	Sterimol/B2: 2.78516	Sterimol/B3: 5.37882
Sterimol/B4: 5.71996	Sterimol/L: 21.126

Surface and Volume Properties
Accessible surface: 640.732	Positive charged surface: 387.311	Negative charged surface: 253.421	Volume: 342.125
Hydrophobic surface: 507.678	Hydrophilic surface: 133.054

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.