MMsINC Database Search


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

MMsINC code: MMs02032991

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O=C(C(=O)NCc1cccnc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C22H24N4O3/c1-3-25(4-2)20(27)15-26-14-18(17-9-5-6-10-19(17)26)21(28)22(29)24-13-16-8-7-11-23-12-16/h5-12,14H,3-4,13,15H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5952 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -3.27703	SlogP: 2.9366	Reactive groups: 0

Topological Properties
Globularity: 0.0577049	Sterimol/B1: 2.21782	Sterimol/B2: 2.43801	Sterimol/B3: 5.65754
Sterimol/B4: 10.4324	Sterimol/L: 19.8219

Surface and Volume Properties
Accessible surface: 694.42	Positive charged surface: 447.616	Negative charged surface: 240.776	Volume: 383.5
Hydrophobic surface: 526.411	Hydrophilic surface: 168.009

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.