MMsINC Database Search


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MMsINC code: MMs01707817

Type: Neutral
Formula: C₁₄H₁₉IN₂O₂

SMILES:

Ic1cc(ccc1)C(=O)N(CC(=O)NC(C)C)CC

InChI:

InChI=1/C14H19IN2O2/c1-4-17(9-13(18)16-10(2)3)14(19)11-6-5-7-12(15)8-11/h5-8,10H,4,9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9786 kcal/mol

Physical Properties
Molecular Weight: 374.222 g/mol	logS: -3.57074	SlogP: 2.2779	Reactive groups: 0

Topological Properties
Globularity: 0.101557	Sterimol/B1: 2.52723	Sterimol/B2: 3.01914	Sterimol/B3: 3.56526
Sterimol/B4: 10.1369	Sterimol/L: 13.7971

Surface and Volume Properties
Accessible surface: 532.925	Positive charged surface: 284.438	Negative charged surface: 248.487	Volume: 289.625
Hydrophobic surface: 408.97	Hydrophilic surface: 123.955

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.