MMsINC Database Search


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

MMsINC code: MMs00220793

Type: Neutral
Formula: C₂₃H₂₆N₄O₄

SMILES:

O(C)c1ccccc1NC(=O)CN1C(=Nc2c(cc(NC(=O)C(C)(C)C)cc2)C1=O)C

InChI:

InChI=1/C23H26N4O4/c1-14-24-17-11-10-15(25-22(30)23(2,3)4)12-16(17)21(29)27(14)13-20(28)26-18-8-6-7-9-19(18)31-5/h6-12H,13H2,1-5H3,(H,25,30)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.644 kcal/mol

Physical Properties
Molecular Weight: 422.485 g/mol	logS: -4.95439	SlogP: 3.8242	Reactive groups: 0

Topological Properties
Globularity: 0.0424757	Sterimol/B1: 2.24084	Sterimol/B2: 2.99407	Sterimol/B3: 4.50722
Sterimol/B4: 8.32879	Sterimol/L: 21.3109

Surface and Volume Properties
Accessible surface: 723.998	Positive charged surface: 477.366	Negative charged surface: 246.632	Volume: 404.625
Hydrophobic surface: 557.428	Hydrophilic surface: 166.57

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:

Ions/Tautomers related molecules: no related molecules available.