MMsINC Database Search


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MMsINC code: MMs02506489

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C23H18N2O4/c26-21(17-11-5-2-6-12-17)25-20(15-16-9-3-1-4-10-16)22(27)24-19-14-8-7-13-18(19)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.94 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -5.83611	SlogP: 3.7944	Reactive groups: 0

Topological Properties
Globularity: 0.0737107	Sterimol/B1: 2.77388	Sterimol/B2: 3.06458	Sterimol/B3: 4.31861
Sterimol/B4: 10.9964	Sterimol/L: 15.6868

Surface and Volume Properties
Accessible surface: 650.31	Positive charged surface: 360.85	Negative charged surface: 289.46	Volume: 361.125
Hydrophobic surface: 527.927	Hydrophilic surface: 122.383

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02506490
NCID-ZINC05845082