MMsINC Database Search


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MMsINC code: MMs02893592

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2CC)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-2-12-9-6-10-14-15(18(20)21)11-16(19-17(12)14)13-7-4-3-5-8-13/h3-11H,2H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7591 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.27414	SlogP: 2.82767	Reactive groups: 0

Topological Properties
Globularity: 0.0553051	Sterimol/B1: 2.13256	Sterimol/B2: 2.52641	Sterimol/B3: 3.92807
Sterimol/B4: 9.43893	Sterimol/L: 14.1939

Surface and Volume Properties
Accessible surface: 506.622	Positive charged surface: 257.387	Negative charged surface: 240.115	Volume: 273.75
Hydrophobic surface: 388.446	Hydrophilic surface: 118.176

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:

MMs02893591
PUBCHEM-ZINC02525971