MMsINC Database Search


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MMsINC code: MMs02194439

Type: Neutral
Formula: C₁₈H₂₀INO₂

SMILES:

Ic1cc(C)c(O)c(c1)\C=N\c1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C18H20INO2/c1-11-7-14(19)8-12(17(11)22)10-20-15-9-13(18(2,3)4)5-6-16(15)21/h5-10,21-22H,1-4H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2975 kcal/mol

Physical Properties
Molecular Weight: 409.267 g/mol	logS: -5.75729	SlogP: 5.05892	Reactive groups: 0

Topological Properties
Globularity: 0.0597806	Sterimol/B1: 2.91081	Sterimol/B2: 4.12867	Sterimol/B3: 4.70205
Sterimol/B4: 7.32262	Sterimol/L: 15.654

Surface and Volume Properties
Accessible surface: 591.206	Positive charged surface: 326.662	Negative charged surface: 264.544	Volume: 324.875
Hydrophobic surface: 458.683	Hydrophilic surface: 132.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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.