MMsINC Database Search


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MMsINC code: MMs01060121

Type: Neutral
Formula: C₂₂H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCCOC)c(C)c1C

InChI:

InChI=1/C22H25FN2O2/c1-15-16(2)25(14-17-5-8-19(23)9-6-17)21-10-7-18(13-20(15)21)22(26)24-11-4-12-27-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2667 kcal/mol

Physical Properties
Molecular Weight: 368.452 g/mol	logS: -4.59607	SlogP: 4.47824	Reactive groups: 0

Topological Properties
Globularity: 0.0371535	Sterimol/B1: 2.27849	Sterimol/B2: 2.93524	Sterimol/B3: 4.61916
Sterimol/B4: 9.66619	Sterimol/L: 19.5867

Surface and Volume Properties
Accessible surface: 667.454	Positive charged surface: 434.801	Negative charged surface: 226.847	Volume: 368
Hydrophobic surface: 600.333	Hydrophilic surface: 67.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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.