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MMsINC code: MMs03466055

Type: Ionized
Formula: C₁₂H₂₂N₂+2

SMILES:

[NH+]1(CCC(=CC1)C=1CC[NH+](CC=1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5196 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -0.42988	SlogP: -1.324	Reactive groups: 0

Topological Properties
Globularity: 0.0521582	Sterimol/B1: 2.56409	Sterimol/B2: 3.26744	Sterimol/B3: 3.53804
Sterimol/B4: 3.61638	Sterimol/L: 14.0911

Surface and Volume Properties
Accessible surface: 435.92	Positive charged surface: 401.089	Negative charged surface: 34.8311	Volume: 226.75
Hydrophobic surface: 321.324	Hydrophilic surface: 114.596

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

search links for this molecule:

Parent related molecule:

MMs03466054
PUBCHEM-ZINC05966246