MMsINC Database Search


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MMsINC code: MMs00019226

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1Nc1cccc(C)c1C

InChI:

InChI=1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6164 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.86944	SlogP: 2.41054	Reactive groups: 0

Topological Properties
Globularity: 0.0524423	Sterimol/B1: 2.56512	Sterimol/B2: 3.35044	Sterimol/B3: 4.28244
Sterimol/B4: 5.23699	Sterimol/L: 13.8312

Surface and Volume Properties
Accessible surface: 463.021	Positive charged surface: 248.611	Negative charged surface: 214.41	Volume: 241.125
Hydrophobic surface: 390.408	Hydrophilic surface: 72.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00019225
ALFAAESAR-ZINC00020241