MMsINC Database Search


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MMsINC code: MMs02347008

Type: Ionized
Formula: C₂₆H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc1c(c2)cccc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H17NO2/c28-26(29)23-16-24(19-12-10-18(11-13-19)17-6-2-1-3-7-17)27-25-15-21-9-5-4-8-20(21)14-22(23)25/h1-16H,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.039 kcal/mol

Physical Properties
Molecular Weight: 374.419 g/mol	logS: -8.90271	SlogP: 5.0855	Reactive groups: 0

Topological Properties
Globularity: 0.00911348	Sterimol/B1: 2.66407	Sterimol/B2: 2.80024	Sterimol/B3: 4.08592
Sterimol/B4: 7.15466	Sterimol/L: 20.7134

Surface and Volume Properties
Accessible surface: 646.952	Positive charged surface: 301.027	Negative charged surface: 318.833	Volume: 363.75
Hydrophobic surface: 549.609	Hydrophilic surface: 97.343

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02347007
NCID-ZINC01722557