MMsINC Database Search


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MMsINC code: MMs00691740

Type: Neutral
Formula: C₁₉H₁₄INO

SMILES:

Ic1ccccc1C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C19H14INO/c20-16-7-2-1-5-14(16)19(22)21-17-11-10-13-9-8-12-4-3-6-15(17)18(12)13/h1-7,10-11H,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.705 kcal/mol

Physical Properties
Molecular Weight: 399.231 g/mol	logS: -7.07007	SlogP: 4.79524	Reactive groups: 0

Topological Properties
Globularity: 0.016433	Sterimol/B1: 2.13895	Sterimol/B2: 3.86149	Sterimol/B3: 3.93808
Sterimol/B4: 6.85009	Sterimol/L: 15.7026

Surface and Volume Properties
Accessible surface: 542.287	Positive charged surface: 262.004	Negative charged surface: 269.109	Volume: 301.5
Hydrophobic surface: 524.669	Hydrophilic surface: 17.618

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.