MMsINC Database Search


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MMsINC code: MMs00403694

Type: Tautomer
Formula: C₁₄H₂₃N₃+2

SMILES:

[nH+]1c2c(n(CC)c1C[NH+](CC)CC)cccc2

InChI:

InChI=1/C14H21N3/c1-4-16(5-2)11-14-15-12-9-7-8-10-13(12)17(14)6-3/h7-10H,4-6,11H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1178 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -2.33471	SlogP: 1.4328	Reactive groups: 0

Topological Properties
Globularity: 0.0936048	Sterimol/B1: 2.51282	Sterimol/B2: 2.61814	Sterimol/B3: 3.88013
Sterimol/B4: 7.94748	Sterimol/L: 14.0852

Surface and Volume Properties
Accessible surface: 486.62	Positive charged surface: 355.335	Negative charged surface: 131.285	Volume: 262.625
Hydrophobic surface: 367.517	Hydrophilic surface: 119.103

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:

Parent related molecule:

MMs00403693
ASINEX-ZINC04910970