MMsINC Database Search


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MMsINC code: MMs00623220

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])c1ccc(cc1)CNc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-14(17)12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9,15H,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2716 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.17909	SlogP: 1.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0755612	Sterimol/B1: 3.6215	Sterimol/B2: 3.64199	Sterimol/B3: 3.6433
Sterimol/B4: 3.76797	Sterimol/L: 15.5488

Surface and Volume Properties
Accessible surface: 460.417	Positive charged surface: 235.387	Negative charged surface: 225.029	Volume: 225.5
Hydrophobic surface: 355.108	Hydrophilic surface: 105.309

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:

MMs00623219
CHEMBRIDGE-ZINC00461864