MMsINC Database Search


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MMsINC code: MMs01624042

Type: Neutral
Formula: C₁₇H₁₅IN₂O

SMILES:

Ic1ccccc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15IN2O/c18-14-6-2-4-8-16(14)20-17(21)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0334 kcal/mol

Physical Properties
Molecular Weight: 390.224 g/mol	logS: -4.57968	SlogP: 4.34377	Reactive groups: 0

Topological Properties
Globularity: 0.0579051	Sterimol/B1: 2.53903	Sterimol/B2: 3.87227	Sterimol/B3: 4.49642
Sterimol/B4: 6.46134	Sterimol/L: 16.8947

Surface and Volume Properties
Accessible surface: 565.784	Positive charged surface: 279.159	Negative charged surface: 281.905	Volume: 297.875
Hydrophobic surface: 486.224	Hydrophilic surface: 79.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.