MMsINC Database Search


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MMsINC code: MMs00784326

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(C(=O)/C(/Nc1ccccc1)=C(/C(=O)c1ccccc1)\C(=O)C(=O)N(CC)CC)C

InChI:

InChI=1/C23H24N2O5/c1-4-25(5-2)22(28)21(27)18(20(26)16-12-8-6-9-13-16)19(23(29)30-3)24-17-14-10-7-11-15-17/h6-15,24H,4-5H2,1-3H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.131 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.32207	SlogP: 2.846	Reactive groups: 1

Topological Properties
Globularity: 0.228474	Sterimol/B1: 2.30698	Sterimol/B2: 4.6747	Sterimol/B3: 5.11518
Sterimol/B4: 10.2042	Sterimol/L: 15.1552

Surface and Volume Properties
Accessible surface: 650.005	Positive charged surface: 415.827	Negative charged surface: 234.178	Volume: 395.625
Hydrophobic surface: 522.378	Hydrophilic surface: 127.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.