MMsINC Database Search


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

MMsINC code: MMs01239386

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O(CC)c1ccc(N(C(=O)c2cccnc2)CC2=Cc3c(NC2=O)c(ccc3)C)cc1

InChI:

InChI=1/C25H23N3O3/c1-3-31-22-11-9-21(10-12-22)28(25(30)19-8-5-13-26-15-19)16-20-14-18-7-4-6-17(2)23(18)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)=151.837 kcal/mol

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

Topological Properties
Globularity: 0.138068	Sterimol/B1: 2.37791	Sterimol/B2: 3.3381	Sterimol/B3: 5.52498
Sterimol/B4: 9.90196	Sterimol/L: 16.9143

Surface and Volume Properties
Accessible surface: 687.593	Positive charged surface: 454.278	Negative charged surface: 233.315	Volume: 397.25
Hydrophobic surface: 576.005	Hydrophilic surface: 111.588

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.