MMsINC Database Search


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

MMsINC code: MMs01533194

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[NH3+]C(c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C15H17N/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10,15H,16H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8489 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -3.74115	SlogP: 2.73024	Reactive groups: 0

Topological Properties
Globularity: 0.189376	Sterimol/B1: 2.57924	Sterimol/B2: 3.35026	Sterimol/B3: 4.80626
Sterimol/B4: 5.31563	Sterimol/L: 13.0439

Surface and Volume Properties
Accessible surface: 460.073	Positive charged surface: 294.162	Negative charged surface: 165.91	Volume: 242.375
Hydrophobic surface: 399.501	Hydrophilic surface: 60.572

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

MMs01533195
ENAMINE-ZINC04200434