MMsINC Database Search


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MMsINC code: MMs02947620

Type: Neutral
Formula: C₁₆H₁₅IN₂O

SMILES:

Ic1cc(ccc1OCCn1c2c(nc1)cccc2)C

InChI:

InChI=1/C16H15IN2O/c1-12-6-7-16(13(17)10-12)20-9-8-19-11-18-14-4-2-3-5-15(14)19/h2-7,10-11H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8979 kcal/mol

Physical Properties
Molecular Weight: 378.213 g/mol	logS: -5.00875	SlogP: 4.29472	Reactive groups: 0

Topological Properties
Globularity: 0.0807436	Sterimol/B1: 2.62205	Sterimol/B2: 3.14321	Sterimol/B3: 5.06951
Sterimol/B4: 6.46558	Sterimol/L: 15.6409

Surface and Volume Properties
Accessible surface: 552.177	Positive charged surface: 290.628	Negative charged surface: 261.549	Volume: 288.625
Hydrophobic surface: 523.678	Hydrophilic surface: 28.499

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.