MMsINC Database Search


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MMsINC code: MMs03715691

Type: Neutral
Formula: C₁₀H₂₆N₂O₂+2

SMILES:

OCC([NH2+]CC[NH2+]C(CC)CO)CC

InChI:

InChI=1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+2/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3149 kcal/mol

Physical Properties
Molecular Weight: 206.33 g/mol	logS: 0.27148	SlogP: -2.345	Reactive groups: 0

Topological Properties
Globularity: 0.0612979	Sterimol/B1: 2.61334	Sterimol/B2: 2.95464	Sterimol/B3: 3.01656
Sterimol/B4: 6.45638	Sterimol/L: 13.4764

Surface and Volume Properties
Accessible surface: 480.198	Positive charged surface: 412.786	Negative charged surface: 67.4122	Volume: 234.875
Hydrophobic surface: 330.461	Hydrophilic surface: 149.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.