MMsINC Database Search


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

MMsINC code: MMs01036535

Type: Neutral
Formula: C₂₄H₃₀N₄O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CCc1c(c2c(nc1C)n(nc2C)C(C)(C)C)C)C

InChI:

InChI=1/C24H30N4O3/c1-14-17(15(2)25-22-21(14)16(3)27-28(22)24(4,5)6)12-13-20(29)26-19-11-9-8-10-18(19)23(30)31-7/h8-11H,12-13H2,1-7H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.006 kcal/mol

Physical Properties
Molecular Weight: 422.529 g/mol	logS: -5.91797	SlogP: 4.78093	Reactive groups: 0

Topological Properties
Globularity: 0.0761041	Sterimol/B1: 2.54688	Sterimol/B2: 4.17088	Sterimol/B3: 6.3033
Sterimol/B4: 6.58653	Sterimol/L: 19.693

Surface and Volume Properties
Accessible surface: 732.284	Positive charged surface: 495.51	Negative charged surface: 231.348	Volume: 422.25
Hydrophobic surface: 611.841	Hydrophilic surface: 120.443

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.