MMsINC Database Search


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

MMsINC code: MMs02346211

Type: Neutral
Formula: C₁₄H₂₀N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C1CCCCC1N1CC(=O)NC(=O)C1

InChI:

InChI=1/C14H20N4O4/c19-11-5-17(6-12(20)15-11)9-3-1-2-4-10(9)18-7-13(21)16-14(22)8-18/h9-10H,1-8H2,(H,15,19,20)(H,16,21,22)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.936 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -1.75968	SlogP: -1.7856	Reactive groups: 0

Topological Properties
Globularity: 0.253021	Sterimol/B1: 3.12742	Sterimol/B2: 3.64139	Sterimol/B3: 3.89158
Sterimol/B4: 7.14524	Sterimol/L: 11.7902

Surface and Volume Properties
Accessible surface: 474.582	Positive charged surface: 302.665	Negative charged surface: 171.917	Volume: 272.75
Hydrophobic surface: 230.83	Hydrophilic surface: 243.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02346212
NCID-ZINC01721451