MMsINC Database Search


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MMsINC code: MMs02318418

Type: Tautomer
Formula: C₁₃H₂₃N₃+2

SMILES:

[NH+](CCNC(=[NH2+])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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8227 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -2.2353	SlogP: -1.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0609298	Sterimol/B1: 2.74866	Sterimol/B2: 3.5505	Sterimol/B3: 4.01931
Sterimol/B4: 5.26593	Sterimol/L: 15.1924

Surface and Volume Properties
Accessible surface: 514.514	Positive charged surface: 374.309	Negative charged surface: 140.205	Volume: 255
Hydrophobic surface: 387.741	Hydrophilic surface: 126.773

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:

MMs02318417
NCID-ZINC01685205