MMsINC Database Search


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

MMsINC code: MMs00213618

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(CC)c1ccc(NC(=O)Cn2c3c(nc2CC(=O)NC)cccc3)cc1

InChI:

InChI=1/C20H22N4O3/c1-3-27-15-10-8-14(9-11-15)22-20(26)13-24-17-7-5-4-6-16(17)23-18(24)12-19(25)21-2/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2657 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.11203	SlogP: 2.62857	Reactive groups: 0

Topological Properties
Globularity: 0.0938154	Sterimol/B1: 2.51524	Sterimol/B2: 4.94234	Sterimol/B3: 5.20976
Sterimol/B4: 7.44666	Sterimol/L: 17.9588

Surface and Volume Properties
Accessible surface: 652.541	Positive charged surface: 454.324	Negative charged surface: 198.217	Volume: 353.375
Hydrophobic surface: 528.534	Hydrophilic surface: 124.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.