MMsINC Database Search


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MMsINC code: MMs02740722

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1ccc(C)c2C)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-11-8-9-14-15(18(20)21)10-16(19-17(14)12(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7369 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.23284	SlogP: 2.88214	Reactive groups: 0

Topological Properties
Globularity: 0.0237368	Sterimol/B1: 2.50983	Sterimol/B2: 2.85495	Sterimol/B3: 2.86884
Sterimol/B4: 7.89383	Sterimol/L: 14.69

Surface and Volume Properties
Accessible surface: 500.59	Positive charged surface: 248.55	Negative charged surface: 241.744	Volume: 272.625
Hydrophobic surface: 404.645	Hydrophilic surface: 95.945

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:

MMs02740721
PUBCHEM-ZINC00875144