MMsINC Database Search


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

MMsINC code: MMs02061184

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1

InChI:

InChI=1/C22H29N5O2/c1-29-19-7-5-18(6-8-19)17-22(28)27-15-13-26(14-16-27)21-10-9-20(23-24-21)25-11-3-2-4-12-25/h5-10H,2-4,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.338 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -3.44622	SlogP: 2.36677	Reactive groups: 0

Topological Properties
Globularity: 0.0413232	Sterimol/B1: 3.39537	Sterimol/B2: 3.89117	Sterimol/B3: 3.98312
Sterimol/B4: 5.72524	Sterimol/L: 23.1679

Surface and Volume Properties
Accessible surface: 698.452	Positive charged surface: 535.356	Negative charged surface: 163.096	Volume: 394.25
Hydrophobic surface: 606.113	Hydrophilic surface: 92.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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.