MMsINC Database Search


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

MMsINC code: MMs01717859

Type: Neutral
Formula: C₁₈H₂₄N₄O₅

SMILES:

O=C1N(CC(=O)N(C(C)C)C(C)C)C(=O)NC1(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H24N4O5/c1-11(2)21(12(3)4)15(23)10-20-16(24)18(5,19-17(20)25)13-6-8-14(9-7-13)22(26)27/h6-9,11-12H,10H2,1-5H3,(H,19,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.839 kcal/mol

Physical Properties
Molecular Weight: 376.413 g/mol	logS: -4.29525	SlogP: 2.3187	Reactive groups: 0

Topological Properties
Globularity: 0.0941783	Sterimol/B1: 3.51822	Sterimol/B2: 3.60153	Sterimol/B3: 4.62602
Sterimol/B4: 5.74213	Sterimol/L: 17.7179

Surface and Volume Properties
Accessible surface: 604.048	Positive charged surface: 317.614	Negative charged surface: 286.434	Volume: 346.125
Hydrophobic surface: 335.179	Hydrophilic surface: 268.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.