MMsINC Database Search


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MMsINC code: MMs03276682

Type: Neutral
Formula: C₂₀H₂₆N₂O₄+2

SMILES:

O(C(=O)c1ccc[n+](c1)CCCC[n+]1cc(ccc1)C(OCC)=O)CC

InChI:

InChI=1/C20H26N2O4/c1-3-25-19(23)17-9-7-13-21(15-17)11-5-6-12-22-14-8-10-18(16-22)20(24)26-4-2/h7-10,13-16H,3-6,11-12H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1901 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -2.2236	SlogP: 2.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0193298	Sterimol/B1: 2.46435	Sterimol/B2: 2.65505	Sterimol/B3: 3.73896
Sterimol/B4: 7.26787	Sterimol/L: 22.1378

Surface and Volume Properties
Accessible surface: 705.908	Positive charged surface: 531.235	Negative charged surface: 174.673	Volume: 360.875
Hydrophobic surface: 522.209	Hydrophilic surface: 183.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.