MMsINC Database Search


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MMsINC code: MMs01390870

Type: Neutral
Formula: C₁₃H₂₂N₃O+

SMILES:

O1CCN(CC1)CCCNc1[n+](cccc1)C

InChI:

InChI=1/C13H21N3O/c1-15-7-3-2-5-13(15)14-6-4-8-16-9-11-17-12-10-16/h2-3,5,7H,4,6,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3088 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -0.49522	SlogP: 1.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0347518	Sterimol/B1: 2.00957	Sterimol/B2: 2.66202	Sterimol/B3: 3.65695
Sterimol/B4: 6.56209	Sterimol/L: 16.019

Surface and Volume Properties
Accessible surface: 500.275	Positive charged surface: 429.2	Negative charged surface: 71.0748	Volume: 250.5
Hydrophobic surface: 426.017	Hydrophilic surface: 74.258

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

MMs01390871
ENAMINE-ZINC03353127