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MMsINC code: MMs00811765

Type: Neutral
Formula: C₂₁H₂₅FN₂O₄

SMILES:

Fc1ccccc1N1CCN(CC1)CC(O)COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H25FN2O4/c1-27-21(26)16-6-8-18(9-7-16)28-15-17(25)14-23-10-12-24(13-11-23)20-5-3-2-4-19(20)22/h2-9,17,25H,10-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.584 kcal/mol

Physical Properties
Molecular Weight: 388.439 g/mol	logS: -3.67791	SlogP: 2.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0253991	Sterimol/B1: 2.71841	Sterimol/B2: 3.00677	Sterimol/B3: 3.9741
Sterimol/B4: 5.61733	Sterimol/L: 23.2839

Surface and Volume Properties
Accessible surface: 688.405	Positive charged surface: 475.216	Negative charged surface: 213.189	Volume: 371.375
Hydrophobic surface: 588.635	Hydrophilic surface: 99.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00811766
CHEMBRIDGE-ZINC04919284