MMsINC Database Search


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

MMsINC code: MMs01521832

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccn1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H22N4O2/c1-14-4-5-16(12-15(14)2)24-13-17(23)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.381 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.82487	SlogP: 1.82104	Reactive groups: 0

Topological Properties
Globularity: 0.0347046	Sterimol/B1: 2.68327	Sterimol/B2: 3.56954	Sterimol/B3: 3.92503
Sterimol/B4: 6.41104	Sterimol/L: 18.9802

Surface and Volume Properties
Accessible surface: 606.406	Positive charged surface: 442.559	Negative charged surface: 163.847	Volume: 323.25
Hydrophobic surface: 530.317	Hydrophilic surface: 76.089

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.