MMsINC Database Search


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MMsINC code: MMs00186775

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C23H18N2O4/c1-29-17-12-10-15(11-13-17)20-19(21(26)16-7-3-2-4-8-16)22(27)23(28)25(20)18-9-5-6-14-24-18/h2-14,20,27H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.077 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.78996	SlogP: 3.9686	Reactive groups: 1

Topological Properties
Globularity: 0.240934	Sterimol/B1: 2.4381	Sterimol/B2: 4.81274	Sterimol/B3: 5.10143
Sterimol/B4: 10.2404	Sterimol/L: 14.1317

Surface and Volume Properties
Accessible surface: 633.266	Positive charged surface: 385.718	Negative charged surface: 247.548	Volume: 361.375
Hydrophobic surface: 506.448	Hydrophilic surface: 126.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00186774
ASINEX-ZINC00836292