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MMsINC code: MMs03020284

Type: Ionized
Formula: C₁₀H₂₄N₄O₂+2

SMILES:

O=C(NCCCCC[NH3+])C(NC(=O)C[NH3+])C

InChI:

InChI=1/C10H22N4O2/c1-8(14-9(15)7-12)10(16)13-6-4-2-3-5-11/h8H,2-7,11-12H2,1H3,(H,13,16)(H,14,15)/p+2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.211 kcal/mol

Physical Properties
Molecular Weight: 232.328 g/mol	logS: -0.20214	SlogP: -2.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0268218	Sterimol/B1: 2.09474	Sterimol/B2: 2.5607	Sterimol/B3: 3.67278
Sterimol/B4: 5.21472	Sterimol/L: 18.9755

Surface and Volume Properties
Accessible surface: 535.21	Positive charged surface: 456.575	Negative charged surface: 78.6356	Volume: 245
Hydrophobic surface: 269.6	Hydrophilic surface: 265.61

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

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Parent related molecule:

MMs03020283
PUBCHEM-ZINC03606139