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MMsINC code: MMs00437829

Type: Neutral
Formula: C₂₂H₂₉FN₂O₃

SMILES:

Fc1ccccc1COc1c(cccc1OC)CNCCCN1CCOCC1

InChI:

InChI=1/C22H29FN2O3/c1-26-21-9-4-7-18(16-24-10-5-11-25-12-14-27-15-13-25)22(21)28-17-19-6-2-3-8-20(19)23/h2-4,6-9,24H,5,10-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9817 kcal/mol

Physical Properties
Molecular Weight: 388.483 g/mol	logS: -3.68016	SlogP: 3.758	Reactive groups: 0

Topological Properties
Globularity: 0.0896436	Sterimol/B1: 2.15331	Sterimol/B2: 4.6262	Sterimol/B3: 5.93939
Sterimol/B4: 9.10059	Sterimol/L: 17.6123

Surface and Volume Properties
Accessible surface: 700.422	Positive charged surface: 525.973	Negative charged surface: 174.449	Volume: 388.25
Hydrophobic surface: 661.514	Hydrophilic surface: 38.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00437830
ASINEX-ZINC05019634