MMsINC Database Search


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MMsINC code: MMs02376163

Type: Neutral
Formula: C₁₅H₁₇IN+

SMILES:

Ic1ccccc1C[NH2+]CCc1ccccc1

InChI:

InChI=1/C15H16IN/c16-15-9-5-4-8-14(15)12-17-11-10-13-6-2-1-3-7-13/h1-9,17H,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0583 kcal/mol

Physical Properties
Molecular Weight: 338.212 g/mol	logS: -3.92188	SlogP: 2.86367	Reactive groups: 0

Topological Properties
Globularity: 0.0360087	Sterimol/B1: 2.96406	Sterimol/B2: 3.40336	Sterimol/B3: 3.59223
Sterimol/B4: 5.47161	Sterimol/L: 16.595

Surface and Volume Properties
Accessible surface: 521.198	Positive charged surface: 278.831	Negative charged surface: 242.367	Volume: 271.75
Hydrophobic surface: 497.157	Hydrophilic surface: 24.041

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

MMs02376164
NCID-ZINC01870467