MMsINC Database Search


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MMsINC code: MMs01661076

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C24H20N2O4/c1-2-26(21-13-7-9-16-8-3-4-10-17(16)21)23(28)15-30-24(29)19-14-22(27)25-20-12-6-5-11-18(19)20/h3-14H,2,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.621 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.72848	SlogP: 3.7716	Reactive groups: 0

Topological Properties
Globularity: 0.103047	Sterimol/B1: 2.54733	Sterimol/B2: 4.09409	Sterimol/B3: 5.88346
Sterimol/B4: 8.62916	Sterimol/L: 16.9916

Surface and Volume Properties
Accessible surface: 647.367	Positive charged surface: 356.427	Negative charged surface: 283.712	Volume: 377.75
Hydrophobic surface: 500.152	Hydrophilic surface: 147.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.