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MMsINC code: MMs01313081

Type: Ionized
Formula: C₂₅H₁₉N₂O₂-

SMILES:

O=C([O-])\C(=C/c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)\c1ccccc1

InChI:

InChI=1/C25H20N2O2/c1-18-12-14-20(15-13-18)24-21(17-27(26-24)22-10-6-3-7-11-22)16-23(25(28)29)19-8-4-2-5-9-19/h2-17H,1H3,(H,28,29)/p-1/b23-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.304 kcal/mol

Physical Properties
Molecular Weight: 379.439 g/mol	logS: -6.92105	SlogP: 4.13822	Reactive groups: 0

Topological Properties
Globularity: 0.0666906	Sterimol/B1: 2.06762	Sterimol/B2: 3.80453	Sterimol/B3: 4.21616
Sterimol/B4: 11.7814	Sterimol/L: 17.4115

Surface and Volume Properties
Accessible surface: 676.717	Positive charged surface: 335.118	Negative charged surface: 341.599	Volume: 378.25
Hydrophobic surface: 587.246	Hydrophilic surface: 89.471

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

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Parent related molecule:

MMs01313080
ENAMINE-ZINC03220545