MMsINC Database Search


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MMsINC code: MMs02459859

Type: Neutral
Formula: C₂₄H₃₀N₂O₆

SMILES:

O(C(=O)CCCCN(N(C(OCc1ccccc1)=O)C)C(OCc1ccccc1)=O)CC

InChI:

InChI=1/C24H30N2O6/c1-3-30-22(27)16-10-11-17-26(24(29)32-19-21-14-8-5-9-15-21)25(2)23(28)31-18-20-12-6-4-7-13-20/h4-9,12-15H,3,10-11,16-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9147 kcal/mol

Physical Properties
Molecular Weight: 442.512 g/mol	logS: -4.5459	SlogP: 5.075	Reactive groups: 1

Topological Properties
Globularity: 0.105571	Sterimol/B1: 2.81539	Sterimol/B2: 5.12489	Sterimol/B3: 6.16786
Sterimol/B4: 6.589	Sterimol/L: 21.0453

Surface and Volume Properties
Accessible surface: 771.563	Positive charged surface: 518.113	Negative charged surface: 253.45	Volume: 439.625
Hydrophobic surface: 645.502	Hydrophilic surface: 126.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.