MMsINC Database Search


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MMsINC code: MMs01131142

Type: Neutral
Formula: C₂₄H₂₄FN₃O₃

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C24H24FN3O3/c1-3-31-24(30)28-12-10-27(11-13-28)23(29)20-15-22(17-5-7-18(25)8-6-17)26-21-9-4-16(2)14-19(20)21/h4-9,14-15H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9772 kcal/mol

Physical Properties
Molecular Weight: 421.472 g/mol	logS: -5.79709	SlogP: 4.26362	Reactive groups: 0

Topological Properties
Globularity: 0.130051	Sterimol/B1: 2.41528	Sterimol/B2: 6.54166	Sterimol/B3: 6.5428
Sterimol/B4: 8.80933	Sterimol/L: 15.5842

Surface and Volume Properties
Accessible surface: 708.479	Positive charged surface: 449.191	Negative charged surface: 250.3	Volume: 399.625
Hydrophobic surface: 606.441	Hydrophilic surface: 102.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.