MMsINC Database Search


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MMsINC code: MMs00666937

Type: Tautomer
Formula: C₂₃H₁₆N₂O₅

SMILES:

o1c2c(cc1C(=O)C=1C(N(Cc3occc3)C(=O)C=1O)c1cccnc1)cccc2

InChI:

InChI=1/C23H16N2O5/c26-21(18-11-14-5-1-2-8-17(14)30-18)19-20(15-6-3-9-24-12-15)25(23(28)22(19)27)13-16-7-4-10-29-16/h1-12,20,27H,13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6061 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -5.72218	SlogP: 4.5612	Reactive groups: 1

Topological Properties
Globularity: 0.252059	Sterimol/B1: 4.41076	Sterimol/B2: 5.8017	Sterimol/B3: 6.2954
Sterimol/B4: 7.24092	Sterimol/L: 14.5309

Surface and Volume Properties
Accessible surface: 649.497	Positive charged surface: 351.937	Negative charged surface: 291.709	Volume: 364.25
Hydrophobic surface: 510.753	Hydrophilic surface: 138.744

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: 0

search links for this molecule:

Parent related molecule:

MMs00666936
CHEMBRIDGE-ZINC01130306