MMsINC Database Search


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MMsINC code: MMs00664160

Type: Neutral
Formula: C₂₀H₁₇IN₂O₂

SMILES:

Ic1ccc(nc1C)NC(=O)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C20H17IN2O2/c1-14-18(21)10-11-19(22-14)23-20(24)16-8-5-9-17(12-16)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4075 kcal/mol

Physical Properties
Molecular Weight: 444.272 g/mol	logS: -5.53118	SlogP: 5.09232	Reactive groups: 0

Topological Properties
Globularity: 0.0257962	Sterimol/B1: 1.969	Sterimol/B2: 3.53543	Sterimol/B3: 3.69829
Sterimol/B4: 8.5862	Sterimol/L: 20.6251

Surface and Volume Properties
Accessible surface: 648.11	Positive charged surface: 321.013	Negative charged surface: 327.097	Volume: 346.5
Hydrophobic surface: 587.498	Hydrophilic surface: 60.612

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.