MMsINC Database Search


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MMsINC code: MMs02963322

Type: Neutral
Formula: C₁₈H₁₉IN₂O₂

SMILES:

Ic1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C

InChI:

InChI=1/C18H19IN2O2/c1-18(2,3)21-17(23)13-9-5-7-11-15(13)20-16(22)12-8-4-6-10-14(12)19/h4-11H,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.458 kcal/mol

Physical Properties
Molecular Weight: 422.266 g/mol	logS: -5.47415	SlogP: 4.0718	Reactive groups: 0

Topological Properties
Globularity: 0.0649724	Sterimol/B1: 2.71174	Sterimol/B2: 2.81825	Sterimol/B3: 4.76909
Sterimol/B4: 8.7712	Sterimol/L: 14.9292

Surface and Volume Properties
Accessible surface: 587.748	Positive charged surface: 305.679	Negative charged surface: 282.069	Volume: 329.375
Hydrophobic surface: 504.705	Hydrophilic surface: 83.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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.