MMsINC Database Search


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MMsINC code: MMs01147122

Type: Neutral
Formula: C₂₄H₂₇FN₂O₃

SMILES:

Fc1cc2c(nc(cc2C(=O)NCCCCCC)-c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C24H27FN2O3/c1-4-5-6-7-12-26-24(28)20-15-22(27-21-11-8-16(25)13-19(20)21)18-10-9-17(29-2)14-23(18)30-3/h8-11,13-15H,4-7,12H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.835 kcal/mol

Physical Properties
Molecular Weight: 410.489 g/mol	logS: -6.98511	SlogP: 5.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0102023	Sterimol/B1: 2.42697	Sterimol/B2: 2.64698	Sterimol/B3: 6.36391
Sterimol/B4: 10.1084	Sterimol/L: 19.7349

Surface and Volume Properties
Accessible surface: 729.351	Positive charged surface: 512.233	Negative charged surface: 206.005	Volume: 403.375
Hydrophobic surface: 641.038	Hydrophilic surface: 88.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.