MMsINC Database Search


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

MMsINC code: MMs00910717

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1)C

InChI:

InChI=1/C22H23N3O3/c1-14-7-10-19(28-2)18(12-14)24-21(26)15-8-9-16-17(13-15)23-20-6-4-3-5-11-25(20)22(16)27/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.56 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.21582	SlogP: 4.31572	Reactive groups: 0

Topological Properties
Globularity: 0.0197786	Sterimol/B1: 1.969	Sterimol/B2: 2.79	Sterimol/B3: 3.67749
Sterimol/B4: 8.88245	Sterimol/L: 18.5515

Surface and Volume Properties
Accessible surface: 642.73	Positive charged surface: 441.07	Negative charged surface: 201.66	Volume: 361
Hydrophobic surface: 557.439	Hydrophilic surface: 85.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.