MMsINC Database Search


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MMsINC code: MMs01047708

Type: Neutral
Formula: C₂₃H₂₇FN₂O

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)NCCC(C)C

InChI:

InChI=1/C23H27FN2O/c1-17(2)13-14-25-23(27)12-9-19-16-26(22-6-4-3-5-21(19)22)15-18-7-10-20(24)11-8-18/h3-8,10-11,16-17H,9,12-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6043 kcal/mol

Physical Properties
Molecular Weight: 366.48 g/mol	logS: -5.28061	SlogP: 5.18997	Reactive groups: 0

Topological Properties
Globularity: 0.0339141	Sterimol/B1: 3.13755	Sterimol/B2: 4.09146	Sterimol/B3: 5.72422
Sterimol/B4: 5.7793	Sterimol/L: 20.8361

Surface and Volume Properties
Accessible surface: 686.16	Positive charged surface: 437.135	Negative charged surface: 244.946	Volume: 376
Hydrophobic surface: 578.789	Hydrophilic surface: 107.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.