MMsINC Database Search


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MMsINC code: MMs00793099

Type: Neutral
Formula: C₁₇H₁₉IN₂O₂

SMILES:

Ic1ccc(nc1C)NC(=O)c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C17H19IN2O2/c1-11(2)10-22-14-6-4-13(5-7-14)17(21)20-16-9-8-15(18)12(3)19-16/h4-9,11H,10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.299 kcal/mol

Physical Properties
Molecular Weight: 410.255 g/mol	logS: -4.49403	SlogP: 4.28172	Reactive groups: 0

Topological Properties
Globularity: 0.0144359	Sterimol/B1: 2.74136	Sterimol/B2: 2.84628	Sterimol/B3: 3.37019
Sterimol/B4: 6.10296	Sterimol/L: 20.2913

Surface and Volume Properties
Accessible surface: 610.25	Positive charged surface: 337.007	Negative charged surface: 273.243	Volume: 320.25
Hydrophobic surface: 514.075	Hydrophilic surface: 96.175

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: no related molecules available.