MMsINC Database Search


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MMsINC code: MMs03532728

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1ccncc1

InChI:

InChI=1/C23H18N2O4/c26-18-8-4-7-17(13-18)20-19(21(27)16-9-11-24-12-10-16)22(28)23(29)25(20)14-15-5-2-1-3-6-15/h1-13,20,26-27H,14H2/b21-19-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.842 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.01041	SlogP: 3.771	Reactive groups: 1

Topological Properties
Globularity: 0.19133	Sterimol/B1: 3.39755	Sterimol/B2: 4.14396	Sterimol/B3: 4.73843
Sterimol/B4: 7.04962	Sterimol/L: 13.8908

Surface and Volume Properties
Accessible surface: 558.137	Positive charged surface: 354.639	Negative charged surface: 203.497	Volume: 356.75
Hydrophobic surface: 375.346	Hydrophilic surface: 182.791

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03532726
PUBCHEM-ZINC06080083