MMsINC Database Search


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MMsINC code: MMs00182983

Type: Neutral
Formula: C₂₄H₃₀N₂O₆

SMILES:

O1CCN(CCOCCN(CC1)C(OCc1ccccc1)=O)C(OCc1ccccc1)=O

InChI:

InChI=1/C24H30N2O6/c27-23(31-19-21-7-3-1-4-8-21)25-11-15-29-17-13-26(14-18-30-16-12-25)24(28)32-20-22-9-5-2-6-10-22/h1-10H,11-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6521 kcal/mol

Physical Properties
Molecular Weight: 442.512 g/mol	logS: -3.84726	SlogP: 3.8436	Reactive groups: 0

Topological Properties
Globularity: 0.171241	Sterimol/B1: 3.05828	Sterimol/B2: 3.8863	Sterimol/B3: 3.89887
Sterimol/B4: 11.7275	Sterimol/L: 15.0497

Surface and Volume Properties
Accessible surface: 692.762	Positive charged surface: 474.687	Negative charged surface: 218.075	Volume: 432.875
Hydrophobic surface: 617.694	Hydrophilic surface: 75.068

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.