MMsINC Database Search


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

MMsINC code: MMs01200419

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(NCCNC(=O)CC(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C23H28N4O2/c1-23(2,3)15-20(28)24-13-14-25-22-18-7-5-6-8-19(18)26-21(27-22)16-9-11-17(29-4)12-10-16/h5-12H,13-15H2,1-4H3,(H,24,28)(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.517 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -6.90554	SlogP: 4.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0197681	Sterimol/B1: 2.37486	Sterimol/B2: 4.87438	Sterimol/B3: 7.76134
Sterimol/B4: 8.23615	Sterimol/L: 18.5859

Surface and Volume Properties
Accessible surface: 727.163	Positive charged surface: 488.325	Negative charged surface: 227.767	Volume: 400.375
Hydrophobic surface: 585.017	Hydrophilic surface: 142.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.