MMsINC Database Search


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MMsINC code: MMs00063781

Type: Ionized
Formula: C₂₀H₁₂NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H13NO2/c22-20(23)17-12-19(21-18-8-4-3-7-16(17)18)15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7725 kcal/mol

Physical Properties
Molecular Weight: 298.321 g/mol	logS: -6.47633	SlogP: 3.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0173799	Sterimol/B1: 2.75582	Sterimol/B2: 3.13209	Sterimol/B3: 4.43587
Sterimol/B4: 6.04359	Sterimol/L: 16.2608

Surface and Volume Properties
Accessible surface: 524.993	Positive charged surface: 236.353	Negative charged surface: 267.662	Volume: 286.125
Hydrophobic surface: 426.729	Hydrophilic surface: 98.264

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:

MMs00063780
ASINEX-ZINC00044904