MMsINC Database Search


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

MMsINC code: MMs01141104

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CC)Cc1cc(OC)ccc1

InChI:

InChI=1/C22H28N4O3/c1-3-21(27)26-8-7-19-18(15-26)22(25-9-11-29-12-10-25)24-20(23-19)14-16-5-4-6-17(13-16)28-2/h4-6,13H,3,7-12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.9 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -3.08908	SlogP: 2.47364	Reactive groups: 0

Topological Properties
Globularity: 0.0944493	Sterimol/B1: 3.63006	Sterimol/B2: 4.21335	Sterimol/B3: 4.58977
Sterimol/B4: 8.04197	Sterimol/L: 18.4412

Surface and Volume Properties
Accessible surface: 684.717	Positive charged surface: 542.092	Negative charged surface: 142.625	Volume: 390.25
Hydrophobic surface: 584.615	Hydrophilic surface: 100.102

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.