MMsINC Database Search


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

MMsINC code: MMs01765769

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CC)c1ccc(N(C(=O)c2ncccc2)CC2=Cc3c(NC2=O)cc(cc3)C)cc1

InChI:

InChI=1/C25H23N3O3/c1-3-31-21-11-9-20(10-12-21)28(25(30)22-6-4-5-13-26-22)16-19-15-18-8-7-17(2)14-23(18)27-24(19)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)=127.423 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.62941	SlogP: 4.47122	Reactive groups: 0

Topological Properties
Globularity: 0.125692	Sterimol/B1: 2.23134	Sterimol/B2: 2.99062	Sterimol/B3: 5.45743
Sterimol/B4: 10.4575	Sterimol/L: 17.6323

Surface and Volume Properties
Accessible surface: 689.817	Positive charged surface: 450.193	Negative charged surface: 239.624	Volume: 399.875
Hydrophobic surface: 576.075	Hydrophilic surface: 113.742

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.