MMsINC Database Search


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MMsINC code: MMs00168687

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C23H20N2O4/c1-14-7-8-15(2)17(11-14)21(26)19-20(18-6-4-10-29-18)25(23(28)22(19)27)13-16-5-3-9-24-12-16/h3-12,20,27H,13H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1866 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.07177	SlogP: 4.43184	Reactive groups: 1

Topological Properties
Globularity: 0.158865	Sterimol/B1: 2.36109	Sterimol/B2: 3.28377	Sterimol/B3: 4.67043
Sterimol/B4: 7.97592	Sterimol/L: 13.906

Surface and Volume Properties
Accessible surface: 577.673	Positive charged surface: 367.373	Negative charged surface: 210.3	Volume: 366.5
Hydrophobic surface: 443.051	Hydrophilic surface: 134.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs00168688
ASINEX-ZINC00798048