MMsINC Database Search


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MMsINC code: MMs02175455

Type: Ionized
Formula: C₁₂H₁₈IN₂+

SMILES:

Ic1ccc(cc1)C[NH+]1CCN(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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1495 kcal/mol

Physical Properties
Molecular Weight: 317.194 g/mol	logS: -2.27019	SlogP: 0.8879	Reactive groups: 0

Topological Properties
Globularity: 0.128817	Sterimol/B1: 2.88641	Sterimol/B2: 3.41817	Sterimol/B3: 4.11835
Sterimol/B4: 4.97986	Sterimol/L: 15.2651

Surface and Volume Properties
Accessible surface: 480.512	Positive charged surface: 319.289	Negative charged surface: 161.223	Volume: 249.75
Hydrophobic surface: 456.854	Hydrophilic surface: 23.658

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