MMsINC Database Search


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MMsINC code: MMs02565241

Type: Neutral
Formula: C₁₈H₂₂INO

SMILES:

Ic1ccc(Nc2cc(C(C)C)c(O)c(c2)C(C)C)cc1

InChI:

InChI=1/C18H22INO/c1-11(2)16-9-15(10-17(12(3)4)18(16)21)20-14-7-5-13(19)6-8-14/h5-12,20-21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.899 kcal/mol

Physical Properties
Molecular Weight: 395.284 g/mol	logS: -6.01659	SlogP: 5.9872	Reactive groups: 0

Topological Properties
Globularity: 0.138133	Sterimol/B1: 2.36068	Sterimol/B2: 2.61852	Sterimol/B3: 5.22862
Sterimol/B4: 7.57182	Sterimol/L: 15.9787

Surface and Volume Properties
Accessible surface: 578.912	Positive charged surface: 321.749	Negative charged surface: 257.163	Volume: 323.625
Hydrophobic surface: 448.959	Hydrophilic surface: 129.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.