MMsINC Database Search


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MMsINC code: MMs03782665

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCCCCN

InChI:

InChI=1/C18H22FN3O3/c19-14-8-12-16(9-15(14)21-7-3-1-2-6-20)22(11-4-5-11)10-13(17(12)23)18(24)25/h8-11,21H,1-7,20H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1897 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -2.98453	SlogP: 2.5002	Reactive groups: 1

Topological Properties
Globularity: 0.0170088	Sterimol/B1: 2.64802	Sterimol/B2: 2.80201	Sterimol/B3: 3.07901
Sterimol/B4: 8.37205	Sterimol/L: 19.6628

Surface and Volume Properties
Accessible surface: 617.686	Positive charged surface: 417.617	Negative charged surface: 200.069	Volume: 326.625
Hydrophobic surface: 364.366	Hydrophilic surface: 253.32

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.