MMsINC Database Search


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MMsINC code: MMs00187325

Type: Neutral
Formula: C₁₉H₁₇IN₂O₃

SMILES:

Ic1cc(NC(=O)c2cc3c(cc2)C(=O)N(CC(C)C)C3=O)ccc1

InChI:

InChI=1/C19H17IN2O3/c1-11(2)10-22-18(24)15-7-6-12(8-16(15)19(22)25)17(23)21-14-5-3-4-13(20)9-14/h3-9,11H,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5615 kcal/mol

Physical Properties
Molecular Weight: 448.26 g/mol	logS: -5.62699	SlogP: 3.7955	Reactive groups: 0

Topological Properties
Globularity: 0.0307215	Sterimol/B1: 2.46584	Sterimol/B2: 4.2766	Sterimol/B3: 5.15328
Sterimol/B4: 5.97326	Sterimol/L: 19.0135

Surface and Volume Properties
Accessible surface: 619.938	Positive charged surface: 301.663	Negative charged surface: 318.274	Volume: 340.5
Hydrophobic surface: 476.867	Hydrophilic surface: 143.071

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.