MMsINC Database Search


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MMsINC code: MMs02254676

Type: Ionized
Formula: C₁₅H₂₈N₃+

SMILES:

[NH+](CCCC(Nc1cc(ncc1)C)C)(CC)CC

InChI:

InChI=1/C15H27N3/c1-5-18(6-2)11-7-8-13(3)17-15-9-10-16-14(4)12-15/h9-10,12-13H,5-8,11H2,1-4H3,(H,16,17)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8069 kcal/mol

Physical Properties
Molecular Weight: 250.41 g/mol	logS: -1.49526	SlogP: 1.89532	Reactive groups: 0

Topological Properties
Globularity: 0.157982	Sterimol/B1: 2.55329	Sterimol/B2: 3.58448	Sterimol/B3: 6.31934
Sterimol/B4: 7.18897	Sterimol/L: 14.1494

Surface and Volume Properties
Accessible surface: 566.693	Positive charged surface: 439.149	Negative charged surface: 127.544	Volume: 295.875
Hydrophobic surface: 464.67	Hydrophilic surface: 102.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02254674
NCID-ZINC01601805