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MMsINC code: MMs03373385

Type: Ionized
Formula: C₁₃H₂₇N₄O₂+

SMILES:

O=C(NCC(=O)N)C(NCC1[NH2+]CCC1)CC(C)C

InChI:

InChI=1/C13H26N4O2/c1-9(2)6-11(13(19)17-8-12(14)18)16-7-10-4-3-5-15-10/h9-11,15-16H,3-8H2,1-2H3,(H2,14,18)(H,17,19)/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3476 kcal/mol

Physical Properties
Molecular Weight: 271.385 g/mol	logS: -1.66296	SlogP: -1.682	Reactive groups: 0

Topological Properties
Globularity: 0.129202	Sterimol/B1: 1.969	Sterimol/B2: 3.75974	Sterimol/B3: 5.62167
Sterimol/B4: 7.81762	Sterimol/L: 13.8143

Surface and Volume Properties
Accessible surface: 549.55	Positive charged surface: 427.152	Negative charged surface: 122.398	Volume: 285
Hydrophobic surface: 320.547	Hydrophilic surface: 229.003

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03373384
PUBCHEM-ZINC05759537