MMsINC Database Search


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

MMsINC code: MMs01673746

Type: Tautomer
Formula: C₁₉H₃₀N₂+2

SMILES:

[NH2+](CC1CCC=CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H28N2/c1-3-7-17(8-4-1)15-20-19-11-13-21(14-12-19)16-18-9-5-2-6-10-18/h1-3,5-6,9-10,17,19-20H,4,7-8,11-16H2/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0647 kcal/mol

Physical Properties
Molecular Weight: 286.463 g/mol	logS: -2.53692	SlogP: 1.42	Reactive groups: 0

Topological Properties
Globularity: 0.058135	Sterimol/B1: 2.29309	Sterimol/B2: 3.45825	Sterimol/B3: 4.32855
Sterimol/B4: 6.50093	Sterimol/L: 18.0038

Surface and Volume Properties
Accessible surface: 589.653	Positive charged surface: 448.285	Negative charged surface: 141.368	Volume: 327.625
Hydrophobic surface: 520.141	Hydrophilic surface: 69.512

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:

Parent related molecule:

MMs01673745
ENAMINE-ZINC06558917