MMsINC Database Search


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

MMsINC code: MMs01923082

Type: Tautomer
Formula: C₁₉H₂₄N₄O₄

SMILES:

O1CCN(CC1)CCN\C=C\1/C(=O)N(c2cc(C)c(cc2)C)C(=O)NC/1=O

InChI:

InChI=1/C19H24N4O4/c1-13-3-4-15(11-14(13)2)23-18(25)16(17(24)21-19(23)26)12-20-5-6-22-7-9-27-10-8-22/h3-4,11-12,20H,5-10H2,1-2H3,(H,21,24,26)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9132 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -3.43197	SlogP: 0.69194	Reactive groups: 0

Topological Properties
Globularity: 0.0293557	Sterimol/B1: 2.49589	Sterimol/B2: 3.65486	Sterimol/B3: 4.23868
Sterimol/B4: 5.63311	Sterimol/L: 20.6532

Surface and Volume Properties
Accessible surface: 650.048	Positive charged surface: 453.833	Negative charged surface: 196.215	Volume: 347.75
Hydrophobic surface: 490.217	Hydrophilic surface: 159.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs01923081
IBS-ZINC05111720