MMsINC Database Search


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MMsINC code: MMs02777900

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)COc2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H21FN2O2/c23-19-6-8-20(9-7-19)24-11-13-25(14-12-24)22(26)16-27-21-10-5-17-3-1-2-4-18(17)15-21/h1-10,15H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.507 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -5.54529	SlogP: 3.7065	Reactive groups: 0

Topological Properties
Globularity: 0.032864	Sterimol/B1: 3.22364	Sterimol/B2: 3.34321	Sterimol/B3: 4.33085
Sterimol/B4: 5.79228	Sterimol/L: 20.4454

Surface and Volume Properties
Accessible surface: 639.096	Positive charged surface: 373.147	Negative charged surface: 254.878	Volume: 349.25
Hydrophobic surface: 583.976	Hydrophilic surface: 55.12

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.