MMsINC Database Search


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MMsINC code: MMs00724357

Type: Neutral
Formula: C₁₂H₁₅IN₂O₂

SMILES:

Ic1ccc(NC(=O)C(=O)N(CC)CC)cc1

InChI:

InChI=1/C12H15IN2O2/c1-3-15(4-2)12(17)11(16)14-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1787 kcal/mol

Physical Properties
Molecular Weight: 346.168 g/mol	logS: -3.29949	SlogP: 2.0981	Reactive groups: 0

Topological Properties
Globularity: 0.0757493	Sterimol/B1: 2.17909	Sterimol/B2: 2.76883	Sterimol/B3: 4.32337
Sterimol/B4: 5.71807	Sterimol/L: 16.0356

Surface and Volume Properties
Accessible surface: 495.129	Positive charged surface: 264.785	Negative charged surface: 230.344	Volume: 254
Hydrophobic surface: 395.32	Hydrophilic surface: 99.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.