MMsINC Database Search


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

MMsINC code: MMs01161372

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCN(CC1)C(=O)C)-c1ccccc1

InChI:

InChI=1/C23H24N4O3/c1-17(28)25-11-13-26(14-12-25)23(29)22-16-21(18-7-6-10-20(15-18)30-2)24-27(22)19-8-4-3-5-9-19/h3-10,15-16H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.182 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -4.40019	SlogP: 2.8522	Reactive groups: 0

Topological Properties
Globularity: 0.059755	Sterimol/B1: 2.2301	Sterimol/B2: 2.4908	Sterimol/B3: 5.0896
Sterimol/B4: 11.9346	Sterimol/L: 18.072

Surface and Volume Properties
Accessible surface: 684.601	Positive charged surface: 439.009	Negative charged surface: 245.592	Volume: 389.25
Hydrophobic surface: 592.822	Hydrophilic surface: 91.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.