MMsINC Database Search


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MMsINC code: MMs01269878

Type: Ionized
Formula: C₁₆H₃₄N₃O+

SMILES:

O=C(NC1CCCC1)C(NCC[NH+](C(C)C)C(C)C)C

InChI:

InChI=1/C16H33N3O/c1-12(2)19(13(3)4)11-10-17-14(5)16(20)18-15-8-6-7-9-15/h12-15,17H,6-11H2,1-5H3,(H,18,20)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2785 kcal/mol

Physical Properties
Molecular Weight: 284.468 g/mol	logS: -1.99552	SlogP: 0.725	Reactive groups: 0

Topological Properties
Globularity: 0.0619031	Sterimol/B1: 3.25334	Sterimol/B2: 3.38825	Sterimol/B3: 4.32309
Sterimol/B4: 5.62945	Sterimol/L: 16.9374

Surface and Volume Properties
Accessible surface: 598	Positive charged surface: 449.987	Negative charged surface: 148.013	Volume: 327.875
Hydrophobic surface: 456.158	Hydrophilic surface: 141.842

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

MMs01269877
ENAMINE-ZINC02642708