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MMsINC code: MMs03343874

Type: Ionized
Formula: C₁₂H₂₂N₂+2

SMILES:

[NH2+](C(C)c1ccccc1)CCC[NH2+]C

InChI:

InChI=1/C12H20N2/c1-11(14-10-6-9-13-2)12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4977 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -1.37252	SlogP: -0.0102	Reactive groups: 0

Topological Properties
Globularity: 0.0793468	Sterimol/B1: 2.0441	Sterimol/B2: 3.61747	Sterimol/B3: 3.89977
Sterimol/B4: 5.83728	Sterimol/L: 15.5168

Surface and Volume Properties
Accessible surface: 477.577	Positive charged surface: 374.446	Negative charged surface: 103.131	Volume: 229.875
Hydrophobic surface: 375.931	Hydrophilic surface: 101.646

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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Parent related molecule:

MMs03343873
PUBCHEM-ZINC05675551