MMsINC Database Search


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

MMsINC code: MMs00354629

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O(CCCC)c1ccc(cc1)\C=N\Nc1nc(nc(C)c1C)-c1ccccc1

InChI:

InChI=1/C23H26N4O/c1-4-5-15-28-21-13-11-19(12-14-21)16-24-27-22-17(2)18(3)25-23(26-22)20-9-7-6-8-10-20/h6-14,16H,4-5,15H2,1-3H3,(H,25,26,27)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5303 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -6.47513	SlogP: 5.38534	Reactive groups: 0

Topological Properties
Globularity: 0.00657958	Sterimol/B1: 2.37474	Sterimol/B2: 2.51398	Sterimol/B3: 6.07827
Sterimol/B4: 7.59802	Sterimol/L: 20.1523

Surface and Volume Properties
Accessible surface: 727.296	Positive charged surface: 463.036	Negative charged surface: 258.57	Volume: 387.5
Hydrophobic surface: 632.77	Hydrophilic surface: 94.526

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.