MMsINC Database Search


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MMsINC code: MMs00093481

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccccc1N1CCN(CC1)Cc1c2c(ccc1O)cccc2

InChI:

InChI=1/C21H21FN2O/c22-19-7-3-4-8-20(19)24-13-11-23(12-14-24)15-18-17-6-2-1-5-16(17)9-10-21(18)25/h1-10,25H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.179 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -4.93783	SlogP: 4.2731	Reactive groups: 0

Topological Properties
Globularity: 0.123572	Sterimol/B1: 2.43656	Sterimol/B2: 3.54394	Sterimol/B3: 4.52776
Sterimol/B4: 7.45519	Sterimol/L: 15.9557

Surface and Volume Properties
Accessible surface: 583.361	Positive charged surface: 357.836	Negative charged surface: 215.299	Volume: 328.75
Hydrophobic surface: 532.292	Hydrophilic surface: 51.069

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

MMs00093482
ASINEX-ZINC00214289