MMsINC Database Search


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

MMsINC code: MMs01857791

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(OCC)=O)cccc3)CCC

InChI:

InChI=1/C23H22N4O4/c1-3-13-31-23(29)18-19-21(26-17-8-6-5-7-16(17)25-19)27(20(18)24)15-11-9-14(10-12-15)22(28)30-4-2/h5-12H,3-4,13,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.354 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -6.02206	SlogP: 3.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0360758	Sterimol/B1: 2.34794	Sterimol/B2: 3.37949	Sterimol/B3: 4.23856
Sterimol/B4: 11.3083	Sterimol/L: 20.8554

Surface and Volume Properties
Accessible surface: 738.167	Positive charged surface: 467.426	Negative charged surface: 270.741	Volume: 392.625
Hydrophobic surface: 536.077	Hydrophilic surface: 202.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.