MMsINC Database Search


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MMsINC code: MMs03416536

Type: Ionized
Formula: C₁₁H₁₆IN₂O+

SMILES:

Ic1cc(OCC2[NH+](CCC2)C)cnc1

InChI:

InChI=1/C11H15IN2O/c1-14-4-2-3-10(14)8-15-11-5-9(12)6-13-7-11/h5-7,10H,2-4,8H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7565 kcal/mol

Physical Properties
Molecular Weight: 319.166 g/mol	logS: -1.59452	SlogP: 0.7421	Reactive groups: 0

Topological Properties
Globularity: 0.059961	Sterimol/B1: 2.53458	Sterimol/B2: 2.92028	Sterimol/B3: 3.50015
Sterimol/B4: 5.85093	Sterimol/L: 14.2308

Surface and Volume Properties
Accessible surface: 465.362	Positive charged surface: 316.398	Negative charged surface: 148.964	Volume: 238
Hydrophobic surface: 407.629	Hydrophilic surface: 57.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03416535
PUBCHEM-ZINC05850639