MMsINC Database Search


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MMsINC code: MMs03715639

Type: Neutral
Formula: C₁₁H₂₆N₂O₃

SMILES:

OC(CNC(CC)CO)CNC(CC)CO

InChI:

InChI=1/C11H26N2O3/c1-3-9(7-14)12-5-11(16)6-13-10(4-2)8-15/h9-16H,3-8H2,1-2H3/t9-,10+,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1292 kcal/mol

Physical Properties
Molecular Weight: 234.34 g/mol	logS: 0.42524	SlogP: -0.9317	Reactive groups: 0

Topological Properties
Globularity: 0.0768209	Sterimol/B1: 2.13341	Sterimol/B2: 3.57692	Sterimol/B3: 4.91267
Sterimol/B4: 5.44581	Sterimol/L: 14.9491

Surface and Volume Properties
Accessible surface: 516.7	Positive charged surface: 418.506	Negative charged surface: 98.1932	Volume: 252.375
Hydrophobic surface: 330.607	Hydrophilic surface: 186.093

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03715640
PUBCHEM-ZINC06412462