MMsINC Database Search


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

MMsINC code: MMs01159511

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H26N4O3/c1-27(2)23-20-15-28(24(29)17-12-18(30-3)14-19(13-17)31-4)11-10-21(20)25-22(26-23)16-8-6-5-7-9-16/h5-9,12-14H,10-11,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.748 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -5.45766	SlogP: 3.69167	Reactive groups: 0

Topological Properties
Globularity: 0.1234	Sterimol/B1: 2.32952	Sterimol/B2: 2.36962	Sterimol/B3: 7.33413
Sterimol/B4: 8.29304	Sterimol/L: 18.2981

Surface and Volume Properties
Accessible surface: 697.67	Positive charged surface: 516.951	Negative charged surface: 175.43	Volume: 406.125
Hydrophobic surface: 632.743	Hydrophilic surface: 64.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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.