MMsINC Database Search


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MMsINC code: MMs03378145

Type: Neutral
Formula: C₂₀H₃₄N₂O₄+2

SMILES:

O(C(=O)c1ccc(cc1)C(OCCC[N+](C)(C)C)=O)CCC[N+](C)(C)C

InChI:

InChI=1/C20H34N2O4/c1-21(2,3)13-7-15-25-19(23)17-9-11-18(12-10-17)20(24)26-16-8-14-22(4,5)6/h9-12H,7-8,13-16H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.262 kcal/mol

Physical Properties
Molecular Weight: 366.502 g/mol	logS: -2.0869	SlogP: 2.1928	Reactive groups: 0

Topological Properties
Globularity: 0.0199271	Sterimol/B1: 2.37476	Sterimol/B2: 2.49342	Sterimol/B3: 4.77437
Sterimol/B4: 8.12855	Sterimol/L: 22.1995

Surface and Volume Properties
Accessible surface: 723.297	Positive charged surface: 600.276	Negative charged surface: 123.021	Volume: 386.625
Hydrophobic surface: 535.998	Hydrophilic surface: 187.299

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.