MMsINC Database Search


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MMsINC code: MMs01160095

Type: Neutral
Formula: C₂₃H₃₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc(NC(=O)CCCCCC)ccc1N(C)C

InChI:

InChI=1/C23H30FN3O2/c1-4-5-6-7-8-22(28)26-19-13-14-21(27(2)3)20(15-19)23(29)25-16-17-9-11-18(24)12-10-17/h9-15H,4-8,16H2,1-3H3,(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.057 kcal/mol

Physical Properties
Molecular Weight: 399.51 g/mol	logS: -5.9934	SlogP: 4.997	Reactive groups: 0

Topological Properties
Globularity: 0.0544377	Sterimol/B1: 3.23342	Sterimol/B2: 4.55598	Sterimol/B3: 5.62058
Sterimol/B4: 7.98998	Sterimol/L: 19.3816

Surface and Volume Properties
Accessible surface: 751.037	Positive charged surface: 543.125	Negative charged surface: 207.912	Volume: 402.875
Hydrophobic surface: 653.599	Hydrophilic surface: 97.438

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