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MMsINC code: MMs03149172

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

Oc1ccccc1N\C=C\C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H17NO2/c23-20(14-15-22-19-8-4-5-9-21(19)24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-15,22,24H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.14 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.61759	SlogP: 4.8677	Reactive groups: 1

Topological Properties
Globularity: 0.00056654	Sterimol/B1: 2.14001	Sterimol/B2: 2.17578	Sterimol/B3: 3.71314
Sterimol/B4: 5.06424	Sterimol/L: 20.6469

Surface and Volume Properties
Accessible surface: 594.095	Positive charged surface: 281.608	Negative charged surface: 301.417	Volume: 314.625
Hydrophobic surface: 501.848	Hydrophilic surface: 92.247

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

MMs03149173
PUBCHEM-ZINC04662561