MMsINC Database Search


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MMsINC code: MMs02625769

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)(C)C)cc1N1CCNCC1

InChI:

InChI=1/C18H22FN3O3/c1-18(2,3)22-10-12(17(24)25)16(23)11-8-13(19)15(9-14(11)22)21-6-4-20-5-7-21/h8-10,20H,4-7H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.899 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.16384	SlogP: 2.005	Reactive groups: 1

Topological Properties
Globularity: 0.0980191	Sterimol/B1: 2.50784	Sterimol/B2: 3.59979	Sterimol/B3: 3.63388
Sterimol/B4: 8.28069	Sterimol/L: 15.2898

Surface and Volume Properties
Accessible surface: 555.969	Positive charged surface: 379.371	Negative charged surface: 176.599	Volume: 317.375
Hydrophobic surface: 341.157	Hydrophilic surface: 214.812

Pharmacophoric Properties
Hydrogen bond donors: 3	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.