MMsINC Database Search


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

MMsINC code: MMs01764773

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CC)c1ccc(N(C(=O)c2ccncc2)CC2=Cc3c(NC2=O)c(ccc3)C)cc1

InChI:

InChI=1/C25H23N3O3/c1-3-31-22-9-7-21(8-10-22)28(25(30)18-11-13-26-14-12-18)16-20-15-19-6-4-5-17(2)23(19)27-24(20)29/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)=157.495 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.16304	SlogP: 4.47122	Reactive groups: 0

Topological Properties
Globularity: 0.0983468	Sterimol/B1: 2.40537	Sterimol/B2: 3.36294	Sterimol/B3: 4.86125
Sterimol/B4: 11.1187	Sterimol/L: 16.4564

Surface and Volume Properties
Accessible surface: 672.493	Positive charged surface: 451.754	Negative charged surface: 220.739	Volume: 396.5
Hydrophobic surface: 559.303	Hydrophilic surface: 113.19

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.