MMsINC Database Search


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MMsINC code: MMs03448702

Type: Neutral
Formula: C₁₉H₂₄FN₃O₃

SMILES:

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

InChI:

InChI=1/C19H24FN3O3/c1-18(2,3)23-9-12(17(25)26)16(24)11-7-13(20)15(8-14(11)23)22-6-5-19(4,21)10-22/h7-9H,5-6,10,21H2,1-4H3,(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.591 kcal/mol

Physical Properties
Molecular Weight: 361.417 g/mol	logS: -3.61724	SlogP: 2.5229	Reactive groups: 1

Topological Properties
Globularity: 0.0899173	Sterimol/B1: 2.54315	Sterimol/B2: 4.25502	Sterimol/B3: 4.77877
Sterimol/B4: 6.62169	Sterimol/L: 15.864

Surface and Volume Properties
Accessible surface: 574.459	Positive charged surface: 369.886	Negative charged surface: 204.573	Volume: 335.25
Hydrophobic surface: 322.088	Hydrophilic surface: 252.371

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.