MMsINC Database Search


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MMsINC code: MMs01774282

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)cc1)CCCC

InChI:

InChI=1/C24H26N2O4/c1-4-6-13-30-23(27)17-8-10-18(11-9-17)26-22-19-14-16(3)7-12-21(19)25-15-20(22)24(28)29-5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.245 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -6.20253	SlogP: 5.42042	Reactive groups: 0

Topological Properties
Globularity: 0.135705	Sterimol/B1: 2.61002	Sterimol/B2: 7.27542	Sterimol/B3: 7.51999
Sterimol/B4: 8.12227	Sterimol/L: 17.1517

Surface and Volume Properties
Accessible surface: 747.101	Positive charged surface: 517.479	Negative charged surface: 226.621	Volume: 404.25
Hydrophobic surface: 605.276	Hydrophilic surface: 141.825

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.