MMsINC Database Search


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MMsINC code: MMs02838377

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O1c2c(cc(OCC)cc2)/C(=N\c2ncccc2)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C23H20N2O3/c1-3-27-18-11-12-21-19(14-18)20(25-23-6-4-5-13-24-23)15-22(28-21)16-7-9-17(26-2)10-8-16/h4-15H,3H2,1-2H3/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.513 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.94821	SlogP: 5.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0261212	Sterimol/B1: 3.57446	Sterimol/B2: 3.85221	Sterimol/B3: 5.52216
Sterimol/B4: 7.38635	Sterimol/L: 19.6133

Surface and Volume Properties
Accessible surface: 668.129	Positive charged surface: 443.401	Negative charged surface: 224.728	Volume: 364.5
Hydrophobic surface: 595.889	Hydrophilic surface: 72.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.