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MMsINC code: MMs01662178

Type: Neutral
Formula: C₁₅H₂₆N₂O₃+2

SMILES:

O1CC[NH+](CC1)C(C[NH3+])c1cc(OC)c(OCC)cc1

InChI:

InChI=1/C15H24N2O3/c1-3-20-14-5-4-12(10-15(14)18-2)13(11-16)17-6-8-19-9-7-17/h4-5,10,13H,3,6-9,11,16H2,1-2H3/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.673 kcal/mol

Physical Properties
Molecular Weight: 282.384 g/mol	logS: -1.61836	SlogP: -0.6125	Reactive groups: 0

Topological Properties
Globularity: 0.138092	Sterimol/B1: 4.02196	Sterimol/B2: 4.05414	Sterimol/B3: 4.34323
Sterimol/B4: 5.3925	Sterimol/L: 14.8071

Surface and Volume Properties
Accessible surface: 546.103	Positive charged surface: 467.528	Negative charged surface: 78.5744	Volume: 294.625
Hydrophobic surface: 422.482	Hydrophilic surface: 123.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01662180
ENAMINE-ZINC06351509