MMsINC Database Search


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MMsINC code: MMs02380183

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[n+]1(cc(ccc1)C1N(CCC1)C)C

InChI:

InChI=1/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9117 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -0.42019	SlogP: 1.7325	Reactive groups: 0

Topological Properties
Globularity: 0.176676	Sterimol/B1: 2.50596	Sterimol/B2: 3.53144	Sterimol/B3: 4.12367
Sterimol/B4: 5.50226	Sterimol/L: 11.6179

Surface and Volume Properties
Accessible surface: 401.939	Positive charged surface: 352.58	Negative charged surface: 49.3587	Volume: 198.125
Hydrophobic surface: 348.332	Hydrophilic surface: 53.607

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:

Ions/Tautomers related molecules

MMs02380184
NCID-ZINC02383105