MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00484123

Type: Neutral
Formula: C₁₀H₂₀N₄O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)CN)CCCCN

InChI:

InChI=1/C10H20N4O4/c11-4-2-1-3-7(10(17)18)14-9(16)6-13-8(15)5-12/h7H,1-6,11-12H2,(H,13,15)(H,14,16)(H,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1082 kcal/mol

Physical Properties
Molecular Weight: 260.294 g/mol	logS: 0.08045	SlogP: -2.2403	Reactive groups: 0

Topological Properties
Globularity: 0.0389578	Sterimol/B1: 2.71468	Sterimol/B2: 3.36346	Sterimol/B3: 4.63994
Sterimol/B4: 6.52204	Sterimol/L: 16.6439

Surface and Volume Properties
Accessible surface: 531.395	Positive charged surface: 402.068	Negative charged surface: 129.326	Volume: 243.375
Hydrophobic surface: 217.285	Hydrophilic surface: 314.11

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00484124
BACHEM-ZINC02561029