MMsINC Database Search


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MMsINC code: MMs03785973

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])CC(c1cc(ccc1)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-13-6-5-7-14(10-13)16(11-19(21)22)17-12-20(2)18-9-4-3-8-15(17)18/h3-10,12,16H,11H2,1-2H3,(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1617 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -3.85841	SlogP: 3.11782	Reactive groups: 0

Topological Properties
Globularity: 0.343178	Sterimol/B1: 1.97074	Sterimol/B2: 4.25083	Sterimol/B3: 5.47359
Sterimol/B4: 8.62438	Sterimol/L: 12.3698

Surface and Volume Properties
Accessible surface: 536.502	Positive charged surface: 311.418	Negative charged surface: 222.503	Volume: 298.875
Hydrophobic surface: 439.056	Hydrophilic surface: 97.446

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

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:

MMs03785972
PUBCHEM-ZINC06533940