MMsINC Database Search


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MMsINC code: MMs03115076

Type: Neutral
Formula: C₂₃H₂₆FN₃O₂

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCCCCC)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H26FN3O2/c1-3-4-5-6-15-25-23(28)22-16-21(17-7-13-20(29-2)14-8-17)26-27(22)19-11-9-18(24)10-12-19/h7-14,16H,3-6,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4886 kcal/mol

Physical Properties
Molecular Weight: 395.478 g/mol	logS: -6.65302	SlogP: 4.9971	Reactive groups: 0

Topological Properties
Globularity: 0.0177977	Sterimol/B1: 2.8884	Sterimol/B2: 2.9806	Sterimol/B3: 4.39053
Sterimol/B4: 11.7751	Sterimol/L: 19.7237

Surface and Volume Properties
Accessible surface: 725.501	Positive charged surface: 477.162	Negative charged surface: 248.338	Volume: 388
Hydrophobic surface: 643.978	Hydrophilic surface: 81.523

Pharmacophoric Properties
Hydrogen bond donors: 1	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.