MMsINC Database Search


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

MMsINC code: MMs01168315

Type: Neutral
Formula: C₂₄H₃₀N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C1CCC1)Cc1ccccc1OC

InChI:

InChI=1/C24H30N4O3/c1-30-21-8-3-2-5-18(21)15-22-25-20-9-10-28(24(29)17-6-4-7-17)16-19(20)23(26-22)27-11-13-31-14-12-27/h2-3,5,8,17H,4,6-7,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.261 kcal/mol

Physical Properties
Molecular Weight: 422.529 g/mol	logS: -3.70403	SlogP: 2.86374	Reactive groups: 0

Topological Properties
Globularity: 0.129983	Sterimol/B1: 3.30866	Sterimol/B2: 5.04638	Sterimol/B3: 6.07442
Sterimol/B4: 7.29199	Sterimol/L: 17.2027

Surface and Volume Properties
Accessible surface: 702.004	Positive charged surface: 432.646	Negative charged surface: 113.94	Volume: 414.375
Hydrophobic surface: 641.326	Hydrophilic surface: 60.678

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.