MMsINC Database Search


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MMsINC code: MMs00638742

Type: Neutral
Formula: C₁₆H₁₆INO

SMILES:

Ic1cc(\N=C\c2ccc(OCC)cc2)ccc1C

InChI:

InChI=1/C16H16INO/c1-3-19-15-8-5-13(6-9-15)11-18-14-7-4-12(2)16(17)10-14/h4-11H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9286 kcal/mol

Physical Properties
Molecular Weight: 365.214 g/mol	logS: -4.8392	SlogP: 4.74892	Reactive groups: 0

Topological Properties
Globularity: 0.0180514	Sterimol/B1: 2.90984	Sterimol/B2: 3.25817	Sterimol/B3: 3.53261
Sterimol/B4: 5.27733	Sterimol/L: 17.9982

Surface and Volume Properties
Accessible surface: 556.389	Positive charged surface: 299.32	Negative charged surface: 257.069	Volume: 289.125
Hydrophobic surface: 508.777	Hydrophilic surface: 47.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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.