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MMsINC code: MMs00094973

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CCN(CC1)Cc1[nH+]cc(cc1[O-])Cc1ccc(cc1)C

InChI:

InChI=1/C18H22N2O2/c1-14-2-4-15(5-3-14)10-16-11-18(21)17(19-12-16)13-20-6-8-22-9-7-20/h2-5,11-12,21H,6-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6865 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.59355	SlogP: 2.64229	Reactive groups: 0

Topological Properties
Globularity: 0.112737	Sterimol/B1: 2.10465	Sterimol/B2: 3.81997	Sterimol/B3: 4.28788
Sterimol/B4: 7.11039	Sterimol/L: 15.5059

Surface and Volume Properties
Accessible surface: 567.365	Positive charged surface: 406.305	Negative charged surface: 161.06	Volume: 303.5
Hydrophobic surface: 483.675	Hydrophilic surface: 83.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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

MMs00094974
ASINEX-ZINC00229928