MMsINC Database Search


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MMsINC code: MMs00723129

Type: Ionized
Formula: C₁₈H₂₂NO₂-

SMILES:

O=C([O-])CCc1n(CCCC)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H23NO2/c1-3-4-13-19-16(10-12-18(20)21)9-11-17(19)15-7-5-14(2)6-8-15/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1089 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.96157	SlogP: 3.21249	Reactive groups: 0

Topological Properties
Globularity: 0.0974496	Sterimol/B1: 2.45723	Sterimol/B2: 3.1983	Sterimol/B3: 3.66025
Sterimol/B4: 9.1649	Sterimol/L: 15.9805

Surface and Volume Properties
Accessible surface: 568.163	Positive charged surface: 352.855	Negative charged surface: 215.308	Volume: 300.875
Hydrophobic surface: 446.865	Hydrophilic surface: 121.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00723128
CHEMBRIDGE-ZINC02836990