MMsINC Database Search


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

MMsINC code: MMs00290080

Type: Tautomer
Formula: C₁₃H₂₂N₂+2

SMILES:

[NH2+]1CC[NH+](CC1)C(C)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15/h3-6,12,14H,7-10H2,1-2H3/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6149 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -1.92446	SlogP: -0.38658	Reactive groups: 0

Topological Properties
Globularity: 0.123908	Sterimol/B1: 3.38481	Sterimol/B2: 3.56654	Sterimol/B3: 4.18804
Sterimol/B4: 5.67492	Sterimol/L: 13.6521

Surface and Volume Properties
Accessible surface: 452.41	Positive charged surface: 359.95	Negative charged surface: 92.46	Volume: 235.625
Hydrophobic surface: 366.443	Hydrophilic surface: 85.967

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:

MMs00290079
ASINEX-ZINC03726974