MMsINC Database Search


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MMsINC code: MMs00290125

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2C)C)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-11-8-12(2)17-14(9-11)15(18(20)21)10-16(19-17)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)=71.3287 kcal/mol

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

Topological Properties
Globularity: 0.0230644	Sterimol/B1: 2.53063	Sterimol/B2: 2.96871	Sterimol/B3: 5.17344
Sterimol/B4: 6.09907	Sterimol/L: 15.2137

Surface and Volume Properties
Accessible surface: 507.803	Positive charged surface: 256.721	Negative charged surface: 240.475	Volume: 274.375
Hydrophobic surface: 410.874	Hydrophilic surface: 96.929

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:

MMs00290124
ASINEX-ZINC03756456