MMsINC Database Search


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

MMsINC code: MMs02619445

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ncccc3)c3ccccc3C)C(=O)Nc2cc1

InChI:

InChI=1/C25H23N3O3/c1-3-31-20-11-12-21-18(15-20)14-19(24(29)27-21)16-28(23-10-5-4-8-17(23)2)25(30)22-9-6-7-13-26-22/h4-15H,3,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.747 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.31596	SlogP: 4.47122	Reactive groups: 0

Topological Properties
Globularity: 0.0977847	Sterimol/B1: 4.31856	Sterimol/B2: 4.43189	Sterimol/B3: 5.08766
Sterimol/B4: 6.30547	Sterimol/L: 18.0462

Surface and Volume Properties
Accessible surface: 671.446	Positive charged surface: 431.345	Negative charged surface: 240.101	Volume: 400.875
Hydrophobic surface: 566.391	Hydrophilic surface: 105.055

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.