MMsINC Database Search


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MMsINC code: MMs00274896

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])c1c(cn(CC)c1C)-c1ccccc1

InChI:

InChI=1/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3141 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.01894	SlogP: 2.11332	Reactive groups: 0

Topological Properties
Globularity: 0.106724	Sterimol/B1: 2.12397	Sterimol/B2: 2.33532	Sterimol/B3: 4.31362
Sterimol/B4: 6.86967	Sterimol/L: 13.0176

Surface and Volume Properties
Accessible surface: 451.714	Positive charged surface: 254.159	Negative charged surface: 197.554	Volume: 231.25
Hydrophobic surface: 339.182	Hydrophilic surface: 112.532

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

search links for this molecule:

Parent related molecule:

MMs00274895
ASINEX-ZINC02565493