MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00734320

Type: Ionized
Formula: C₁₈H₂₃INO₂+

SMILES:

Ic1cc(C[NH2+]C(CO)(C)C)c(OCc2ccccc2)cc1

InChI:

InChI=1/C18H22INO2/c1-18(2,13-21)20-11-15-10-16(19)8-9-17(15)22-12-14-6-4-3-5-7-14/h3-10,20-21H,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4737 kcal/mol

Physical Properties
Molecular Weight: 412.291 g/mol	logS: -4.36267	SlogP: 3.2373	Reactive groups: 0

Topological Properties
Globularity: 0.153417	Sterimol/B1: 2.30151	Sterimol/B2: 3.75087	Sterimol/B3: 4.97393
Sterimol/B4: 6.7228	Sterimol/L: 15.7489

Surface and Volume Properties
Accessible surface: 578.504	Positive charged surface: 330.018	Negative charged surface: 248.486	Volume: 337.5
Hydrophobic surface: 488.71	Hydrophilic surface: 89.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00734319
CHEMBRIDGE-ZINC02881905