MMsINC Database Search


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MMsINC code: MMs00795814

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O=C1N(CCCCCC(=O)n2cc(c3c2cccc3)C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C24H22N2O5/c1-31-24(30)19-15-26(20-12-7-6-9-16(19)20)21(27)13-3-2-8-14-25-22(28)17-10-4-5-11-18(17)23(25)29/h4-7,9-12,15H,2-3,8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4798 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -5.16925	SlogP: 3.9247	Reactive groups: 0

Topological Properties
Globularity: 0.0247261	Sterimol/B1: 2.46268	Sterimol/B2: 3.99674	Sterimol/B3: 3.9986
Sterimol/B4: 10.1936	Sterimol/L: 20.9976

Surface and Volume Properties
Accessible surface: 726.724	Positive charged surface: 442.422	Negative charged surface: 278.412	Volume: 392.125
Hydrophobic surface: 571.445	Hydrophilic surface: 155.279

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