MMsINC Database Search


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MMsINC code: MMs00418481

Type: Ionized
Formula: C₁₃H₂₈N₃O+

SMILES:

O=C(N1CCCC1)CNCCC[NH+](CC)CC

InChI:

InChI=1/C13H27N3O/c1-3-15(4-2)9-7-8-14-12-13(17)16-10-5-6-11-16/h14H,3-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.01 kcal/mol

Physical Properties
Molecular Weight: 242.387 g/mol	logS: -0.70613	SlogP: -0.4868	Reactive groups: 0

Topological Properties
Globularity: 0.0521231	Sterimol/B1: 2.5257	Sterimol/B2: 3.24787	Sterimol/B3: 3.76346
Sterimol/B4: 6.35293	Sterimol/L: 16.9087

Surface and Volume Properties
Accessible surface: 550.125	Positive charged surface: 455.818	Negative charged surface: 94.3065	Volume: 274.875
Hydrophobic surface: 440.087	Hydrophilic surface: 110.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00418480
ASINEX-ZINC04969443