MMsINC Database Search


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MMsINC code: MMs03068964

Type: Ionized
Formula: C₂₃H₁₄NO₂-

SMILES:

O=C([O-])c1c2n(cc1-c1c3c(cc4c1cccc4)cccc3)C=CC=C2

InChI:

InChI=1/C23H15NO2/c25-23(26)22-19(14-24-12-6-5-11-20(22)24)21-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)21/h1-14H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7998 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -7.18781	SlogP: 4.3225	Reactive groups: 0

Topological Properties
Globularity: 0.140575	Sterimol/B1: 2.48463	Sterimol/B2: 4.15221	Sterimol/B3: 5.28186
Sterimol/B4: 9.80909	Sterimol/L: 13.9572

Surface and Volume Properties
Accessible surface: 556.616	Positive charged surface: 269.783	Negative charged surface: 272.938	Volume: 325.375
Hydrophobic surface: 481.006	Hydrophilic surface: 75.61

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

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Parent related molecule:

MMs03068963
PUBCHEM-ZINC03748502