MMsINC Database Search


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MMsINC code: MMs02175454

Type: Tautomer
Formula: C₁₂H₁₉IN₂+2

SMILES:

Ic1ccc(cc1)C[NH+]1CC[NH+](CC1)C

InChI:

InChI=1/C12H17IN2/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8545 kcal/mol

Physical Properties
Molecular Weight: 318.202 g/mol	logS: -2.2458	SlogP: -0.5292	Reactive groups: 0

Topological Properties
Globularity: 0.125895	Sterimol/B1: 2.9052	Sterimol/B2: 3.20998	Sterimol/B3: 4.21923
Sterimol/B4: 4.96378	Sterimol/L: 15.3144

Surface and Volume Properties
Accessible surface: 477.59	Positive charged surface: 324.532	Negative charged surface: 153.058	Volume: 251
Hydrophobic surface: 410.008	Hydrophilic surface: 67.582

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:

MMs02175453
MAYBRIDGE-ZINC05177712