MMsINC Database Search


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

MMsINC code: MMs01157135

Type: Neutral
Formula: C₂₄H₃₆N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CC(C)C)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C24H36N4O3/c1-6-20-9-11-21(12-10-20)25-24(30)28(16-19(2)3)18-23(29)27(14-15-31-5)17-22-8-7-13-26(22)4/h7-13,19H,6,14-18H2,1-5H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.78 kcal/mol

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -3.50936	SlogP: 4.37817	Reactive groups: 0

Topological Properties
Globularity: 0.121128	Sterimol/B1: 4.36272	Sterimol/B2: 4.66288	Sterimol/B3: 5.46668
Sterimol/B4: 8.03682	Sterimol/L: 19.4885

Surface and Volume Properties
Accessible surface: 750.628	Positive charged surface: 545.64	Negative charged surface: 204.988	Volume: 444
Hydrophobic surface: 629.153	Hydrophilic surface: 121.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.