MMsINC Database Search


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

MMsINC code: MMs00540612

Type: Neutral
Formula: C₁₆H₂₄N₄O₄

SMILES:

O(C)c1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CC(NC(C1)C)C

InChI:

InChI=1/C16H24N4O4/c1-10-8-19(9-11(2)17-10)16(21)12-6-14(20(22)23)13(18(3)4)7-15(12)24-5/h6-7,10-11,17H,8-9H2,1-5H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.289 kcal/mol

Physical Properties
Molecular Weight: 336.392 g/mol	logS: -2.76324	SlogP: 1.4918	Reactive groups: 0

Topological Properties
Globularity: 0.125364	Sterimol/B1: 3.69946	Sterimol/B2: 4.6703	Sterimol/B3: 5.45063
Sterimol/B4: 5.97129	Sterimol/L: 15.4905

Surface and Volume Properties
Accessible surface: 564.473	Positive charged surface: 419.556	Negative charged surface: 144.918	Volume: 316.875
Hydrophobic surface: 403.906	Hydrophilic surface: 160.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00540613
CHEMBLOCK-ZINC03877917