MMsINC Database Search


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MMsINC code: MMs00906723

Type: Neutral
Formula: C₂₃H₃₁FN₂O₂

SMILES:

Fc1ccc(cc1)C1N(C2CCCCCCC2)C(=O)CN(C1=O)C1CCCC1

InChI:

InChI=1/C23H31FN2O2/c24-18-14-12-17(13-15-18)22-23(28)25(19-8-6-7-9-19)16-21(27)26(22)20-10-4-2-1-3-5-11-20/h12-15,19-20,22H,1-11,16H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.919 kcal/mol

Physical Properties
Molecular Weight: 386.511 g/mol	logS: -5.39292	SlogP: 4.6886	Reactive groups: 0

Topological Properties
Globularity: 0.138004	Sterimol/B1: 2.79143	Sterimol/B2: 4.34288	Sterimol/B3: 5.34317
Sterimol/B4: 7.93384	Sterimol/L: 15.2397

Surface and Volume Properties
Accessible surface: 617.132	Positive charged surface: 406.749	Negative charged surface: 210.383	Volume: 381
Hydrophobic surface: 566.152	Hydrophilic surface: 50.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.