MMsINC Database Search


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MMsINC code: MMs03029764

Type: Ionized
Formula: C₁₃H₁₉N₂+

SMILES:

[NH+](CCCC(C#N)c1ccccc1)(C)C

InChI:

InChI=1/C13H18N2/c1-15(2)10-6-9-13(11-14)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9056 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -1.94888	SlogP: 1.21848	Reactive groups: 0

Topological Properties
Globularity: 0.0843829	Sterimol/B1: 2.45428	Sterimol/B2: 2.72641	Sterimol/B3: 5.15799
Sterimol/B4: 5.71268	Sterimol/L: 14.8205

Surface and Volume Properties
Accessible surface: 471.873	Positive charged surface: 338.653	Negative charged surface: 133.22	Volume: 234.25
Hydrophobic surface: 352.272	Hydrophilic surface: 119.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs03029763
PUBCHEM-ZINC03635878