MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02774177

Type: Neutral
Formula: C₁₉H₁₆INO

SMILES:

Ic1cc(C)c(NC(=O)c2c3c(ccc2)cccc3)cc1C

InChI:

InChI=1/C19H16INO/c1-12-11-18(13(2)10-17(12)20)21-19(22)16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.07 kcal/mol

Physical Properties
Molecular Weight: 401.247 g/mol	logS: -6.54521	SlogP: 5.31354	Reactive groups: 0

Topological Properties
Globularity: 0.021732	Sterimol/B1: 2.25867	Sterimol/B2: 2.28072	Sterimol/B3: 3.29184
Sterimol/B4: 7.66412	Sterimol/L: 16.6963

Surface and Volume Properties
Accessible surface: 557.862	Positive charged surface: 262.493	Negative charged surface: 284.589	Volume: 312.25
Hydrophobic surface: 534.666	Hydrophilic surface: 23.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.