MMsINC Database Search


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

MMsINC code: MMs00869949

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(NCCCCCCCNC(=O)c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C21H28N4O2/c22-18-10-6-16(7-11-18)20(26)24-14-4-2-1-3-5-15-25-21(27)17-8-12-19(23)13-9-17/h6-13H,1-5,14-15,22-23H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8955 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -4.23554	SlogP: 2.9613	Reactive groups: 0

Topological Properties
Globularity: 0.00427633	Sterimol/B1: 2.37415	Sterimol/B2: 2.37707	Sterimol/B3: 3.22489
Sterimol/B4: 5.32828	Sterimol/L: 25.9173

Surface and Volume Properties
Accessible surface: 720.452	Positive charged surface: 493.372	Negative charged surface: 227.08	Volume: 375.875
Hydrophobic surface: 513.634	Hydrophilic surface: 206.818

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.