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MMsINC code: MMs00756149

Type: Neutral
Formula: C₁₈H₂₁FN₂O₂

SMILES:

Fc1ccccc1N1CCN(CC1)Cc1cc(OC)c(O)cc1

InChI:

InChI=1/C18H21FN2O2/c1-23-18-12-14(6-7-17(18)22)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12,22H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.317 kcal/mol

Physical Properties
Molecular Weight: 316.376 g/mol	logS: -3.11033	SlogP: 3.1285	Reactive groups: 0

Topological Properties
Globularity: 0.118226	Sterimol/B1: 2.30819	Sterimol/B2: 4.2161	Sterimol/B3: 4.22207
Sterimol/B4: 6.87547	Sterimol/L: 16.2355

Surface and Volume Properties
Accessible surface: 573.843	Positive charged surface: 407.754	Negative charged surface: 166.09	Volume: 306.625
Hydrophobic surface: 498.991	Hydrophilic surface: 74.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00756150
CHEMBRIDGE-ZINC03879280