MMsINC Database Search


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MMsINC code: MMs01047688

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)N1CCOCC1

InChI:

InChI=1/C22H23FN2O2/c23-19-8-5-17(6-9-19)15-25-16-18(20-3-1-2-4-21(20)25)7-10-22(26)24-11-13-27-14-12-24/h1-6,8-9,16H,7,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0257 kcal/mol

Physical Properties
Molecular Weight: 366.436 g/mol	logS: -3.90668	SlogP: 3.88647	Reactive groups: 0

Topological Properties
Globularity: 0.0618788	Sterimol/B1: 2.45259	Sterimol/B2: 2.53692	Sterimol/B3: 4.73868
Sterimol/B4: 8.45198	Sterimol/L: 18.5071

Surface and Volume Properties
Accessible surface: 635.718	Positive charged surface: 417.005	Negative charged surface: 213.994	Volume: 356.125
Hydrophobic surface: 573.547	Hydrophilic surface: 62.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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.