MMsINC Database Search


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MMsINC code: MMs00287749

Type: Neutral
Formula: C₁₄H₁₉IN₂O₂

SMILES:

Ic1ccc(cc1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C14H19IN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.424 kcal/mol

Physical Properties
Molecular Weight: 374.222 g/mol	logS: -2.91367	SlogP: 1.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0268365	Sterimol/B1: 3.02238	Sterimol/B2: 3.02526	Sterimol/B3: 3.35083
Sterimol/B4: 5.47168	Sterimol/L: 18.6899

Surface and Volume Properties
Accessible surface: 557.55	Positive charged surface: 350.189	Negative charged surface: 207.361	Volume: 285
Hydrophobic surface: 501.967	Hydrophilic surface: 55.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00287750
ASINEX-ZINC03177968