MMsINC Database Search


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MMsINC code: MMs00696149

Type: Neutral
Formula: C₁₇H₁₈INO₂

SMILES:

Ic1ccc(NC(=O)CCCOc2ccccc2C)cc1

InChI:

InChI=1/C17H18INO2/c1-13-5-2-3-6-16(13)21-12-4-7-17(20)19-15-10-8-14(18)9-11-15/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4877 kcal/mol

Physical Properties
Molecular Weight: 395.24 g/mol	logS: -4.66737	SlogP: 4.39732	Reactive groups: 0

Topological Properties
Globularity: 0.0139415	Sterimol/B1: 1.969	Sterimol/B2: 2.39874	Sterimol/B3: 2.99438
Sterimol/B4: 6.69992	Sterimol/L: 20.3669

Surface and Volume Properties
Accessible surface: 600.239	Positive charged surface: 322.267	Negative charged surface: 277.972	Volume: 310.875
Hydrophobic surface: 557.668	Hydrophilic surface: 42.571

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.