MMsINC Database Search


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MMsINC code: MMs00141207

Type: Neutral
Formula: C₁₄H₂₃N₃+2

SMILES:

[nH+]1c2c([nH]c1C[NH+](C(C)C)C(C)C)cccc2

InChI:

InChI=1/C14H21N3/c1-10(2)17(11(3)4)9-14-15-12-7-5-6-8-13(12)16-14/h5-8,10-11H,9H2,1-4H3,(H,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0571 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -2.76791	SlogP: 1.4501	Reactive groups: 0

Topological Properties
Globularity: 0.135278	Sterimol/B1: 2.1597	Sterimol/B2: 3.46039	Sterimol/B3: 4.92587
Sterimol/B4: 5.39001	Sterimol/L: 14.4186

Surface and Volume Properties
Accessible surface: 481.341	Positive charged surface: 334.468	Negative charged surface: 146.873	Volume: 262.75
Hydrophobic surface: 358.074	Hydrophilic surface: 123.267

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00141208
ASINEX-ZINC00615957