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MMsINC code: MMs02318419

Type: Ionized
Formula: C₁₃H₂₂N₃+

SMILES:

[NH+](CCNC(=N)c1ccccc1)(CC)CC

InChI:

InChI=1/C13H21N3/c1-3-16(4-2)11-10-15-13(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1167 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -2.25969	SlogP: 0.52627	Reactive groups: 0

Topological Properties
Globularity: 0.050928	Sterimol/B1: 3.37554	Sterimol/B2: 3.38312	Sterimol/B3: 4.21892
Sterimol/B4: 4.69204	Sterimol/L: 14.8237

Surface and Volume Properties
Accessible surface: 490.349	Positive charged surface: 355.986	Negative charged surface: 134.363	Volume: 253.875
Hydrophobic surface: 376.582	Hydrophilic surface: 113.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02318417
NCID-ZINC01685205