MMsINC Database Search


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MMsINC code: MMs00350753

Type: Tautomer
Formula: C₁₃H₂₃N₃+2

SMILES:

[nH+]1ccn(c1)CCC[NH2+]CC1CCC=CC1

InChI:

InChI=1/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9696 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -0.81309	SlogP: 0.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0497943	Sterimol/B1: 2.17586	Sterimol/B2: 3.96182	Sterimol/B3: 3.9657
Sterimol/B4: 4.34785	Sterimol/L: 16.4266

Surface and Volume Properties
Accessible surface: 500.881	Positive charged surface: 445.88	Negative charged surface: 55.0016	Volume: 250.5
Hydrophobic surface: 338.512	Hydrophilic surface: 162.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

MMs00350752
ASINEX-ZINC04540754