MMsINC Database Search


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MMsINC code: MMs00371940

Type: Tautomer
Formula: C₁₃H₂₂N₂+2

SMILES:

[NH3+]CC1CC[NH+](C1)C(C)c1ccccc1

InChI:

InChI=1/C13H20N2/c1-11(13-5-3-2-4-6-13)15-8-7-12(9-14)10-15/h2-6,11-12H,7-10,14H2,1H3/p+2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5278 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -1.65306	SlogP: -0.0102	Reactive groups: 0

Topological Properties
Globularity: 0.112196	Sterimol/B1: 2.07092	Sterimol/B2: 3.54314	Sterimol/B3: 3.9395
Sterimol/B4: 6.18549	Sterimol/L: 14.1492

Surface and Volume Properties
Accessible surface: 453.624	Positive charged surface: 359.369	Negative charged surface: 94.255	Volume: 234.375
Hydrophobic surface: 347.438	Hydrophilic surface: 106.186

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

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:

MMs00371939
ASINEX-ZINC04810750