MMsINC Database Search


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MMsINC code: MMs02523060

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

o1c2c(cc1C(=O)C1C(N(Cc3occc3)C(=O)C1=O)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/h1-12,19-20H,13H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1372 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -5.62052	SlogP: 3.9344	Reactive groups: 0

Topological Properties
Globularity: 0.133518	Sterimol/B1: 3.85776	Sterimol/B2: 4.03451	Sterimol/B3: 4.44702
Sterimol/B4: 6.43113	Sterimol/L: 15.6491

Surface and Volume Properties
Accessible surface: 578.638	Positive charged surface: 326.273	Negative charged surface: 250.121	Volume: 356.5
Hydrophobic surface: 445.628	Hydrophilic surface: 133.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.