MMsINC Database Search


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MMsINC code: MMs00720766

Type: Neutral
Formula: C₁₈H₁₆INO₂

SMILES:

Ic1ccccc1OCCOc1c2nc(ccc2ccc1)C

InChI:

InChI=1/C18H16INO2/c1-13-9-10-14-5-4-8-17(18(14)20-13)22-12-11-21-16-7-3-2-6-15(16)19/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9785 kcal/mol

Physical Properties
Molecular Weight: 405.235 g/mol	logS: -5.17343	SlogP: 4.60562	Reactive groups: 0

Topological Properties
Globularity: 0.0572579	Sterimol/B1: 2.0338	Sterimol/B2: 2.59545	Sterimol/B3: 5.95366
Sterimol/B4: 8.76891	Sterimol/L: 16.1023

Surface and Volume Properties
Accessible surface: 594.033	Positive charged surface: 317.531	Negative charged surface: 270.91	Volume: 313
Hydrophobic surface: 576.928	Hydrophilic surface: 17.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.