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MMsINC code: MMs02360357

Type: Neutral
Formula: C₁₂H₂₀N₂+2

SMILES:

[NH+]1(CCC[NH+](C)C1c1ccccc1)C

InChI:

InChI=1/C12H18N2/c1-13-9-6-10-14(2)12(13)11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.45297 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.33678	SlogP: -0.7862	Reactive groups: 0

Topological Properties
Globularity: 0.214622	Sterimol/B1: 2.32871	Sterimol/B2: 3.27694	Sterimol/B3: 4.36232
Sterimol/B4: 7.3557	Sterimol/L: 12.166

Surface and Volume Properties
Accessible surface: 411.207	Positive charged surface: 339.45	Negative charged surface: 71.7569	Volume: 220
Hydrophobic surface: 347.341	Hydrophilic surface: 63.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02360358
NCID-ZINC01744673