MMsINC Database Search


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MMsINC code: MMs03285145

Type: Neutral
Formula: C₂₄H₁₈NO₂+

SMILES:

OC(=O)c1[n+](c(cc(c1)-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17NO2/c26-24(27)23-17-20(18-10-4-1-5-11-18)16-22(19-12-6-2-7-13-19)25(23)21-14-8-3-9-15-21/h1-17H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.569 kcal/mol

Physical Properties
Molecular Weight: 352.413 g/mol	logS: -6.7641	SlogP: 4.9955	Reactive groups: 0

Topological Properties
Globularity: 0.0517063	Sterimol/B1: 3.26326	Sterimol/B2: 3.75602	Sterimol/B3: 5.95646
Sterimol/B4: 6.2237	Sterimol/L: 16.1087

Surface and Volume Properties
Accessible surface: 582.916	Positive charged surface: 312.239	Negative charged surface: 257.804	Volume: 344.375
Hydrophobic surface: 504.113	Hydrophilic surface: 78.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs03285146
PUBCHEM-ZINC05490487