MMsINC Database Search


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MMsINC code: MMs00829086

Type: Neutral
Formula: C₁₉H₂₄INO

SMILES:

Ic1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)C

InChI:

InChI=1/C19H24INO/c1-12(16-2-4-17(20)5-3-16)21-18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,21,22)/t12-,13-,14+,15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3985 kcal/mol

Physical Properties
Molecular Weight: 409.311 g/mol	logS: -6.24761	SlogP: 4.7803	Reactive groups: 0

Topological Properties
Globularity: 0.123286	Sterimol/B1: 2.21811	Sterimol/B2: 2.92045	Sterimol/B3: 4.97638
Sterimol/B4: 7.61561	Sterimol/L: 15.9743

Surface and Volume Properties
Accessible surface: 570.232	Positive charged surface: 332.871	Negative charged surface: 237.361	Volume: 326.125
Hydrophobic surface: 528.503	Hydrophilic surface: 41.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.