MMsINC Database Search


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MMsINC code: MMs00847166

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-14-6-8-15(9-7-14)12-20-13-16(10-11-19(21)22)17-4-2-3-5-18(17)20/h2-9,13H,10-12H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4276 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -3.98385	SlogP: 2.94689	Reactive groups: 0

Topological Properties
Globularity: 0.102004	Sterimol/B1: 2.53378	Sterimol/B2: 3.27273	Sterimol/B3: 5.31239
Sterimol/B4: 6.52786	Sterimol/L: 16.7808

Surface and Volume Properties
Accessible surface: 557.706	Positive charged surface: 314.024	Negative charged surface: 239.006	Volume: 299
Hydrophobic surface: 445.473	Hydrophilic surface: 112.233

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:

MMs00847165
CHEMDIV-ZINC00259640