MMsINC Database Search


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MMsINC code: MMs01269887

Type: Ionized
Formula: C₁₇H₃₄N₃O+

SMILES:

O=C(NC1CCCCCCC1)CNCC1[NH+](CCC1)CC

InChI:

InChI=1/C17H33N3O/c1-2-20-12-8-11-16(20)13-18-14-17(21)19-15-9-6-4-3-5-7-10-15/h15-16,18H,2-14H2,1H3,(H,19,21)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8874 kcal/mol

Physical Properties
Molecular Weight: 296.479 g/mol	logS: -2.78472	SlogP: 0.8723	Reactive groups: 0

Topological Properties
Globularity: 0.0713816	Sterimol/B1: 2.35601	Sterimol/B2: 3.82291	Sterimol/B3: 4.49982
Sterimol/B4: 7.07783	Sterimol/L: 16.8242

Surface and Volume Properties
Accessible surface: 608.363	Positive charged surface: 504.907	Negative charged surface: 103.456	Volume: 332.125
Hydrophobic surface: 525.258	Hydrophilic surface: 83.105

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:

MMs01269886
ENAMINE-ZINC02642716