MMsINC Database Search


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MMsINC code: MMs03964609

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄

SMILES:

Fc1cc(N2CCCCC2)ccc1\C=C\1/NC(=O)N(CC(OC)=O)C/1=O

InChI:

InChI=1/C18H20FN3O4/c1-26-16(23)11-22-17(24)15(20-18(22)25)9-12-5-6-13(10-14(12)19)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,20,25)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9817 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -3.75847	SlogP: 1.8817	Reactive groups: 1

Topological Properties
Globularity: 0.0388662	Sterimol/B1: 2.3849	Sterimol/B2: 2.46916	Sterimol/B3: 4.07057
Sterimol/B4: 8.75735	Sterimol/L: 16.3099

Surface and Volume Properties
Accessible surface: 603.885	Positive charged surface: 425.954	Negative charged surface: 177.931	Volume: 325.75
Hydrophobic surface: 452.567	Hydrophilic surface: 151.318

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.