MMsINC Database Search


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MMsINC code: MMs03407104

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)(C)C)cc1N1CC(N)CC1

InChI:

InChI=1/C18H22FN3O3/c1-18(2,3)22-9-12(17(24)25)16(23)11-6-13(19)15(7-14(11)22)21-5-4-10(20)8-21/h6-7,9-10H,4-5,8,20H2,1-3H3,(H,24,25)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.849 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.29003	SlogP: 2.1328	Reactive groups: 1

Topological Properties
Globularity: 0.0880657	Sterimol/B1: 2.4859	Sterimol/B2: 3.58225	Sterimol/B3: 3.70334
Sterimol/B4: 8.36407	Sterimol/L: 15.7015

Surface and Volume Properties
Accessible surface: 553.335	Positive charged surface: 363.1	Negative charged surface: 190.235	Volume: 316.875
Hydrophobic surface: 303.964	Hydrophilic surface: 249.371

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.