MMsINC Database Search


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

MMsINC code: MMs02284647

Type: Neutral
Formula: C₁₄H₂₀N₄O₄

SMILES:

O=C1N(CC(=O)NC1)C(=O)C1N(CCC1)C(=O)C1NCCC1

InChI:

InChI=1/C14H20N4O4/c19-11-8-18(12(20)7-16-11)14(22)10-4-2-6-17(10)13(21)9-3-1-5-15-9/h9-10,15H,1-8H2,(H,16,19)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.348 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -1.30412	SlogP: -1.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0918771	Sterimol/B1: 2.54179	Sterimol/B2: 3.21623	Sterimol/B3: 4.48724
Sterimol/B4: 6.2818	Sterimol/L: 14.7704

Surface and Volume Properties
Accessible surface: 519.084	Positive charged surface: 398.936	Negative charged surface: 120.148	Volume: 275.875
Hydrophobic surface: 341.348	Hydrophilic surface: 177.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02284648
NCID-ZINC01643056