MMsINC Database Search


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MMsINC code: MMs00850839

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccc(NC(=O)CCCN2C(=O)c3c(NC2=O)cccc3)cc1

InChI:

InChI=1/C18H16FN3O3/c19-12-7-9-13(10-8-12)20-16(23)6-3-11-22-17(24)14-4-1-2-5-15(14)21-18(22)25/h1-2,4-5,7-10H,3,6,11H2,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2498 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -4.20701	SlogP: 3.2323	Reactive groups: 0

Topological Properties
Globularity: 0.0676773	Sterimol/B1: 2.56032	Sterimol/B2: 2.80925	Sterimol/B3: 5.28079
Sterimol/B4: 5.66315	Sterimol/L: 18.5328

Surface and Volume Properties
Accessible surface: 578.653	Positive charged surface: 331.046	Negative charged surface: 247.607	Volume: 306.125
Hydrophobic surface: 445.599	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.