MMsINC Database Search


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MMsINC code: MMs00811632

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C23H22N2O3/c1-27-20-13-11-18(16-21(20)28-2)12-14-23(26)25(22-10-6-7-15-24-22)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.313 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.67648	SlogP: 4.6118	Reactive groups: 0

Topological Properties
Globularity: 0.0950792	Sterimol/B1: 3.15318	Sterimol/B2: 4.38211	Sterimol/B3: 5.51599
Sterimol/B4: 7.46257	Sterimol/L: 16.4963

Surface and Volume Properties
Accessible surface: 674.705	Positive charged surface: 453.089	Negative charged surface: 221.616	Volume: 372
Hydrophobic surface: 620.884	Hydrophilic surface: 53.821

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.