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MMsINC code: MMs02335184

Type: Ionized
Formula: C₁₀H₂₆N₂O₂+2

SMILES:

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

InChI:

InChI=1/C10H24N2O2/c1-9(2,7-13)11-5-6-12-10(3,4)8-14/h11-14H,5-8H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3482 kcal/mol

Physical Properties
Molecular Weight: 206.33 g/mol	logS: 0.0206	SlogP: -2.345	Reactive groups: 0

Topological Properties
Globularity: 0.0982333	Sterimol/B1: 2.35083	Sterimol/B2: 2.3882	Sterimol/B3: 4.33074
Sterimol/B4: 4.91771	Sterimol/L: 15.0705

Surface and Volume Properties
Accessible surface: 477.234	Positive charged surface: 391.851	Negative charged surface: 85.3832	Volume: 233.25
Hydrophobic surface: 285.153	Hydrophilic surface: 192.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02335183
NCID-ZINC01706750