MMsINC Database Search


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

MMsINC code: MMs03883876

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(CC)c1ccc(-n2cc(c3c2ncnc3NCC)-c2ccccc2)cc1

InChI:

InChI=1/C22H22N4O/c1-3-23-21-20-19(16-8-6-5-7-9-16)14-26(22(20)25-15-24-21)17-10-12-18(13-11-17)27-4-2/h5-15H,3-4H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6303 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.77147	SlogP: 4.918	Reactive groups: 0

Topological Properties
Globularity: 0.0341332	Sterimol/B1: 3.11608	Sterimol/B2: 3.68219	Sterimol/B3: 3.79168
Sterimol/B4: 7.63946	Sterimol/L: 18.7818

Surface and Volume Properties
Accessible surface: 647.932	Positive charged surface: 433.772	Negative charged surface: 209.025	Volume: 358.875
Hydrophobic surface: 523.759	Hydrophilic surface: 124.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.