MMsINC Database Search


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MMsINC code: MMs02954042

Type: Ionized
Formula: C₁₉H₂₅INO₂+

SMILES:

Ic1cc(cc(OCC)c1OCC)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C19H24INO2/c1-3-22-18-13-16(12-17(20)19(18)23-4-2)14-21-11-10-15-8-6-5-7-9-15/h5-9,12-13,21H,3-4,10-11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3469 kcal/mol

Physical Properties
Molecular Weight: 426.318 g/mol	logS: -4.67706	SlogP: 3.66107	Reactive groups: 0

Topological Properties
Globularity: 0.0239054	Sterimol/B1: 2.5087	Sterimol/B2: 2.80169	Sterimol/B3: 3.48433
Sterimol/B4: 10.0445	Sterimol/L: 19.8315

Surface and Volume Properties
Accessible surface: 668.988	Positive charged surface: 420.232	Negative charged surface: 248.756	Volume: 359.125
Hydrophobic surface: 586.585	Hydrophilic surface: 82.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02954041
PUBCHEM-ZINC02886109