MMsINC Database Search


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MMsINC code: MMs03460443

Type: Ionized
Formula: C₁₈H₂₁IN₃+

SMILES:

Ic1c2c(nc3c(cccc3)c2NCCC[NH+](C)C)ccc1

InChI:

InChI=1/C18H20IN3/c1-22(2)12-6-11-20-18-13-7-3-4-9-15(13)21-16-10-5-8-14(19)17(16)18/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2479 kcal/mol

Physical Properties
Molecular Weight: 406.291 g/mol	logS: -4.68335	SlogP: 2.9391	Reactive groups: 0

Topological Properties
Globularity: 0.0413758	Sterimol/B1: 2.38786	Sterimol/B2: 4.19482	Sterimol/B3: 5.59793
Sterimol/B4: 6.83162	Sterimol/L: 15.3375

Surface and Volume Properties
Accessible surface: 587.326	Positive charged surface: 377.515	Negative charged surface: 200.59	Volume: 333.625
Hydrophobic surface: 494.015	Hydrophilic surface: 93.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03460442
PUBCHEM-ZINC05957718