MMsINC Database Search


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MMsINC code: MMs01189328

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

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

InChI:

InChI=1/C20H21NO2/c1-3-21-13-18(16-9-4-5-10-19(16)21)17(12-20(22)23)15-8-6-7-14(2)11-15/h4-11,13,17H,3,12H2,1-2H3,(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7424 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.18562	SlogP: 3.50792	Reactive groups: 0

Topological Properties
Globularity: 0.444476	Sterimol/B1: 2.33066	Sterimol/B2: 5.03823	Sterimol/B3: 5.90842
Sterimol/B4: 8.22276	Sterimol/L: 11.773

Surface and Volume Properties
Accessible surface: 565.365	Positive charged surface: 323.343	Negative charged surface: 239.461	Volume: 317.75
Hydrophobic surface: 451.842	Hydrophilic surface: 113.523

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:

MMs01189327
COMGENEX-ZINC06706124