MMsINC Database Search


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MMsINC code: MMs03523029

Type: Ionized
Formula: C₁₇H₂₁INO+

SMILES:

Ic1cc(C)c(OC(CC[NH2+]C)c2ccccc2)cc1

InChI:

InChI=1/C17H20INO/c1-13-12-15(18)8-9-16(13)20-17(10-11-19-2)14-6-4-3-5-7-14/h3-9,12,17,19H,10-11H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2569 kcal/mol

Physical Properties
Molecular Weight: 382.265 g/mol	logS: -4.29947	SlogP: 3.39852	Reactive groups: 0

Topological Properties
Globularity: 0.207845	Sterimol/B1: 2.50356	Sterimol/B2: 3.46012	Sterimol/B3: 5.48337
Sterimol/B4: 9.41047	Sterimol/L: 14.8952

Surface and Volume Properties
Accessible surface: 581.943	Positive charged surface: 347.388	Negative charged surface: 234.555	Volume: 315
Hydrophobic surface: 518.468	Hydrophilic surface: 63.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03523028
PUBCHEM-ZINC06070139