MMsINC Database Search


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

MMsINC code: MMs01691914

Type: Ionized
Formula: C₁₅H₁₇INO+

SMILES:

Ic1ccccc1C[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C15H16INO/c16-14-9-5-4-8-13(14)10-17-11-15(18)12-6-2-1-3-7-12/h1-9,15,17-18H,10-11H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4371 kcal/mol

Physical Properties
Molecular Weight: 354.211 g/mol	logS: -3.65787	SlogP: 2.4501	Reactive groups: 0

Topological Properties
Globularity: 0.0465456	Sterimol/B1: 3.1845	Sterimol/B2: 3.54007	Sterimol/B3: 3.78851
Sterimol/B4: 5.77349	Sterimol/L: 16.4826

Surface and Volume Properties
Accessible surface: 525.365	Positive charged surface: 282.949	Negative charged surface: 242.415	Volume: 278.5
Hydrophobic surface: 470.724	Hydrophilic surface: 54.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01691913
ENAMINE-ZINC06651074