MMsINC Database Search


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

MMsINC code: MMs03023353

Type: Neutral
Formula: C₂₁H₃₆N₂+2

SMILES:

[N+]1(CC[N+](CC1)(C(Cc1ccccc1)C)C)(C)C1CCCCC1

InChI:

InChI=1/C21H36N2/c1-19(18-20-10-6-4-7-11-20)22(2)14-16-23(3,17-15-22)21-12-8-5-9-13-21/h4,6-7,10-11,19,21H,5,8-9,12-18H2,1-3H3/q+2/t19-,22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.148 kcal/mol

Physical Properties
Molecular Weight: 316.533 g/mol	logS: -2.90212	SlogP: 3.85707	Reactive groups: 0

Topological Properties
Globularity: 0.0782287	Sterimol/B1: 2.3732	Sterimol/B2: 3.15052	Sterimol/B3: 4.82276
Sterimol/B4: 4.87153	Sterimol/L: 18.4214

Surface and Volume Properties
Accessible surface: 570.185	Positive charged surface: 438.248	Negative charged surface: 131.936	Volume: 352.375
Hydrophobic surface: 511.049	Hydrophilic surface: 59.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.