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MMsINC code: MMs00469933

Type: Tautomer
Formula: C₁₀H₂₂N₂+2

SMILES:

[NH3+]C1C2C([NH+](CC1)C)CCCC2

InChI:

InChI=1/C10H20N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h8-10H,2-7,11H2,1H3/p+2/t8-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9891 kcal/mol

Physical Properties
Molecular Weight: 170.3 g/mol	logS: -0.82732	SlogP: -0.9259	Reactive groups: 0

Topological Properties
Globularity: 0.218822	Sterimol/B1: 2.18562	Sterimol/B2: 2.74072	Sterimol/B3: 3.6527
Sterimol/B4: 6.8365	Sterimol/L: 9.9815

Surface and Volume Properties
Accessible surface: 377.659	Positive charged surface: 348.419	Negative charged surface: 29.24	Volume: 196.25
Hydrophobic surface: 288.899	Hydrophilic surface: 88.76

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

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:

MMs00469932
AURORAFEINCHEMIE-ZINC04593289