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MMsINC code: MMs00317511

Type: Neutral
Formula: C₁₂H₂₂N₂+2

SMILES:

[NH+](C(C[NH3+])c1ccccc1)(CC)CC

InChI:

InChI=1/C12H20N2/c1-3-14(4-2)12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4,10,13H2,1-2H3/p+2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8654 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -1.55333	SlogP: -0.0102	Reactive groups: 0

Topological Properties
Globularity: 0.211186	Sterimol/B1: 2.45911	Sterimol/B2: 3.36484	Sterimol/B3: 3.99297
Sterimol/B4: 7.66868	Sterimol/L: 11.9009

Surface and Volume Properties
Accessible surface: 437.318	Positive charged surface: 331.982	Negative charged surface: 105.337	Volume: 230
Hydrophobic surface: 316.724	Hydrophilic surface: 120.594

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

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

MMs00317512
ASINEX-ZINC04200379