MMsINC Database Search


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MMsINC code: MMs02653056

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])CC(Cc1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H19NO2/c1-20-13-17(16-9-5-6-10-18(16)20)15(12-19(21)22)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4887 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -3.75941	SlogP: 3.00377	Reactive groups: 0

Topological Properties
Globularity: 0.132308	Sterimol/B1: 2.45057	Sterimol/B2: 2.55385	Sterimol/B3: 6.40872
Sterimol/B4: 7.7245	Sterimol/L: 14.8384

Surface and Volume Properties
Accessible surface: 536.739	Positive charged surface: 308.071	Negative charged surface: 225.743	Volume: 300.125
Hydrophobic surface: 447.9	Hydrophilic surface: 88.839

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:

MMs02653055
PUBCHEM-ZINC00319549