MMsINC Database Search


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

MMsINC code: MMs03064754

Type: Ionized
Formula: C₁₈H₁₈IN₂+

SMILES:

Ic1ccccc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C18H17IN2/c1-11-6-7-16-14(10-11)12-8-9-20-17(18(12)21-16)13-4-2-3-5-15(13)19/h2-7,10,17,20-21H,8-9H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4531 kcal/mol

Physical Properties
Molecular Weight: 389.26 g/mol	logS: -4.96102	SlogP: 3.38529	Reactive groups: 0

Topological Properties
Globularity: 0.0907391	Sterimol/B1: 3.53191	Sterimol/B2: 3.9928	Sterimol/B3: 5.30592
Sterimol/B4: 5.93202	Sterimol/L: 15.0543

Surface and Volume Properties
Accessible surface: 550.485	Positive charged surface: 312.996	Negative charged surface: 232.7	Volume: 309.875
Hydrophobic surface: 500.465	Hydrophilic surface: 50.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03064753
PUBCHEM-ZINC03737616