MMsINC Database Search


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MMsINC code: MMs03262390

Type: Ionized
Formula: C₂₅H₁₉NO₂

SMILES:

O=C([O-])c1[n+](c(cc(c1)-c1ccccc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H19NO2/c1-18-12-14-22(15-13-18)26-23(20-10-6-3-7-11-20)16-21(17-24(26)25(27)28)19-8-4-2-5-9-19/h2-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.305 kcal/mol

Physical Properties
Molecular Weight: 365.432 g/mol	logS: -7.49847	SlogP: 3.96922	Reactive groups: 0

Topological Properties
Globularity: 0.0867966	Sterimol/B1: 3.49634	Sterimol/B2: 4.20485	Sterimol/B3: 4.55107
Sterimol/B4: 7.63424	Sterimol/L: 17.3032

Surface and Volume Properties
Accessible surface: 634.886	Positive charged surface: 352.685	Negative charged surface: 276.981	Volume: 368.375
Hydrophobic surface: 562.383	Hydrophilic surface: 72.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03262389
PUBCHEM-ZINC05416880