MMsINC Database Search


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MMsINC code: MMs03271252

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])c1c2cc(ccc2nc(CC)c1C)C

InChI:

InChI=1/C14H15NO2/c1-4-11-9(3)13(14(16)17)10-7-8(2)5-6-12(10)15-11/h5-7H,4H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.686 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.35282	SlogP: 1.77751	Reactive groups: 0

Topological Properties
Globularity: 0.049584	Sterimol/B1: 2.21093	Sterimol/B2: 3.04427	Sterimol/B3: 3.51363
Sterimol/B4: 6.76366	Sterimol/L: 13.0087

Surface and Volume Properties
Accessible surface: 451.879	Positive charged surface: 248.514	Negative charged surface: 197.416	Volume: 229.25
Hydrophobic surface: 343.882	Hydrophilic surface: 107.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03271251
PUBCHEM-ZINC05444872