MMsINC Database Search


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

MMsINC code: MMs00448753

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[NH3+]C(Cc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C15H17N/c1-12-7-9-13(10-8-12)11-15(16)14-5-3-2-4-6-14/h2-10,15H,11,16H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5643 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.3287	SlogP: 2.61619	Reactive groups: 0

Topological Properties
Globularity: 0.0577711	Sterimol/B1: 3.34617	Sterimol/B2: 3.47679	Sterimol/B3: 3.59465
Sterimol/B4: 4.05281	Sterimol/L: 15.4103

Surface and Volume Properties
Accessible surface: 470.004	Positive charged surface: 300.709	Negative charged surface: 169.295	Volume: 241.5
Hydrophobic surface: 418.661	Hydrophilic surface: 51.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs00448754
AURORAFEINCHEMIE-ZINC01668276