MMsINC Database Search


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MMsINC code: MMs03448652

Type: Neutral
Formula: C₁₉H₂₄FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)C)cc1N1CC(NC(C1)C)C

InChI:

InChI=1/C19H24FN3O3/c1-10(2)23-9-14(19(25)26)18(24)13-5-15(20)17(6-16(13)23)22-7-11(3)21-12(4)8-22/h5-6,9-12,21H,7-8H2,1-4H3,(H,25,26)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.581 kcal/mol

Physical Properties
Molecular Weight: 361.417 g/mol	logS: -3.49105	SlogP: 2.3919	Reactive groups: 1

Topological Properties
Globularity: 0.11807	Sterimol/B1: 2.59691	Sterimol/B2: 3.89877	Sterimol/B3: 5.84932
Sterimol/B4: 6.69666	Sterimol/L: 15.7494

Surface and Volume Properties
Accessible surface: 601.404	Positive charged surface: 396.654	Negative charged surface: 204.75	Volume: 340
Hydrophobic surface: 365.129	Hydrophilic surface: 236.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.