MMsINC Database Search


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MMsINC code: MMs01231759

Type: Neutral
Formula: C₁₃H₂₁N₃+2

SMILES:

[nH+]1ccccc1N1CC[N+]2(CCCC2)CC1

InChI:

InChI=1/C13H20N3/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16/h1-2,5-6H,3-4,7-12H2/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1421 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -0.80975	SlogP: 0.9313	Reactive groups: 0

Topological Properties
Globularity: 0.0885875	Sterimol/B1: 2.44407	Sterimol/B2: 3.2496	Sterimol/B3: 3.67756
Sterimol/B4: 4.80695	Sterimol/L: 14.3702

Surface and Volume Properties
Accessible surface: 446.387	Positive charged surface: 374.358	Negative charged surface: 72.0288	Volume: 239.5
Hydrophobic surface: 369.011	Hydrophilic surface: 77.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01231760
ENAMINE-ZINC00500191