MMsINC Database Search


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

MMsINC code: MMs01858113

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccccc1)Cc1ccccc1C

InChI:

InChI=1/C20H21N2/c1-16-8-5-6-11-18(16)14-21-15-19(17-9-3-2-4-10-17)22-13-7-12-20(21)22/h2-6,8-11,15H,7,12-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5128 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.60719	SlogP: 4.27829	Reactive groups: 0

Topological Properties
Globularity: 0.103514	Sterimol/B1: 2.44688	Sterimol/B2: 3.2816	Sterimol/B3: 4.35351
Sterimol/B4: 8.77859	Sterimol/L: 14.5051

Surface and Volume Properties
Accessible surface: 535.636	Positive charged surface: 344.294	Negative charged surface: 191.342	Volume: 309
Hydrophobic surface: 499.093	Hydrophilic surface: 36.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.