MMsINC Database Search


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

MMsINC code: MMs00448285

Type: Neutral
Formula: C₁₈H₂₀N+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1C)Cc1ccccc1

InChI:

InChI=1/C18H20N/c1-14-18(2,3)16-11-7-8-12-17(16)19(14)13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3551 kcal/mol

Physical Properties
Molecular Weight: 250.365 g/mol	logS: -4.07281	SlogP: 4.5493	Reactive groups: 0

Topological Properties
Globularity: 0.19077	Sterimol/B1: 1.98813	Sterimol/B2: 3.24139	Sterimol/B3: 4.36313
Sterimol/B4: 8.52244	Sterimol/L: 12.5173

Surface and Volume Properties
Accessible surface: 479.335	Positive charged surface: 296.042	Negative charged surface: 183.293	Volume: 274.75
Hydrophobic surface: 433.212	Hydrophilic surface: 46.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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: no related molecules available.