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MMsINC code: MMs03404191

Type: Ionized
Formula: C₁₀H₂₅N₂O₄+

SMILES:

OCC(NCC[NH2+]C(CCO)CO)CCO

InChI:

InChI=1/C10H24N2O4/c13-5-1-9(7-15)11-3-4-12-10(8-16)2-6-14/h9-16H,1-8H2/p+1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8157 kcal/mol

Physical Properties
Molecular Weight: 237.32 g/mol	logS: 1.30659	SlogP: -3.374	Reactive groups: 0

Topological Properties
Globularity: 0.076601	Sterimol/B1: 3.15246	Sterimol/B2: 3.18131	Sterimol/B3: 4.06385
Sterimol/B4: 5.13727	Sterimol/L: 13.3003

Surface and Volume Properties
Accessible surface: 504.638	Positive charged surface: 420.685	Negative charged surface: 83.9527	Volume: 243.875
Hydrophobic surface: 296.181	Hydrophilic surface: 208.457

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03404190
PUBCHEM-ZINC05828773