MMsINC Database Search


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MMsINC code: MMs02403710

Type: Neutral
Formula: C₁₆H₁₇I₂N

SMILES:

ICCN(CCI)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H17I2N/c17-10-12-19(13-11-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3026 kcal/mol

Physical Properties
Molecular Weight: 477.127 g/mol	logS: -7.35521	SlogP: 5.03	Reactive groups: 1

Topological Properties
Globularity: 0.0394291	Sterimol/B1: 3.12086	Sterimol/B2: 3.12261	Sterimol/B3: 6.19385
Sterimol/B4: 6.19476	Sterimol/L: 15.4095

Surface and Volume Properties
Accessible surface: 578.381	Positive charged surface: 222.094	Negative charged surface: 345.216	Volume: 317.625
Hydrophobic surface: 570.015	Hydrophilic surface: 8.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.