MMsINC Database Search


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MMsINC code: MMs02719152

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1ccc(cc1)C(=O)c1ccncc1

InChI:

InChI=1/C23H20N2O4/c1-28-20-9-3-16(15-21(20)29-2)4-10-22(26)25-19-7-5-17(6-8-19)23(27)18-11-13-24-14-12-18/h3-15H,1-2H3,(H,25,26)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.972 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -4.77612	SlogP: 3.9817	Reactive groups: 0

Topological Properties
Globularity: 0.0226249	Sterimol/B1: 2.11814	Sterimol/B2: 3.04083	Sterimol/B3: 4.56239
Sterimol/B4: 7.42982	Sterimol/L: 22.7359

Surface and Volume Properties
Accessible surface: 690.992	Positive charged surface: 466.06	Negative charged surface: 224.932	Volume: 369.875
Hydrophobic surface: 575.979	Hydrophilic surface: 115.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.