MMsINC Database Search


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MMsINC code: MMs00865163

Type: Neutral
Formula: C₂₄H₁₆N₂O₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(OCC)cc1

InChI:

InChI=1/C24H16N2O5/c1-2-30-16-10-8-15(9-11-16)26-22(27)17-12-7-14(13-19(17)23(26)28)21-25-20-6-4-3-5-18(20)24(29)31-21/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.159 kcal/mol

Physical Properties
Molecular Weight: 412.401 g/mol	logS: -7.26646	SlogP: 4.1346	Reactive groups: 0

Topological Properties
Globularity: 0.00296402	Sterimol/B1: 2.43209	Sterimol/B2: 2.65377	Sterimol/B3: 3.81172
Sterimol/B4: 6.04648	Sterimol/L: 22.8172

Surface and Volume Properties
Accessible surface: 668.492	Positive charged surface: 372.811	Negative charged surface: 295.681	Volume: 369.625
Hydrophobic surface: 501.489	Hydrophilic surface: 167.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.