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MMsINC code: MMs00729526

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O=C(NCC[NH+]1CCCCC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H21N3O/c20-16(17-8-11-19-9-4-1-5-10-19)15-12-13-6-2-3-7-14(13)18-15/h2-3,6-7,12,18H,1,4-5,8-11H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3982 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.60148	SlogP: 0.9665	Reactive groups: 0

Topological Properties
Globularity: 0.0434652	Sterimol/B1: 3.18419	Sterimol/B2: 3.37916	Sterimol/B3: 3.83526
Sterimol/B4: 4.52243	Sterimol/L: 18.209

Surface and Volume Properties
Accessible surface: 541.897	Positive charged surface: 386.987	Negative charged surface: 149.75	Volume: 283.75
Hydrophobic surface: 452.058	Hydrophilic surface: 89.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00729525
CHEMBRIDGE-ZINC02866180