MMsINC Database Search


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

MMsINC code: MMs00892564

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOCC)ccc1

InChI:

InChI=1/C21H25N3O3/c1-4-27-12-6-11-22-21(25)16-9-10-20-19(13-16)23-15(2)24(20)17-7-5-8-18(14-17)26-3/h5,7-10,13-14H,4,6,11-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0347 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.38287	SlogP: 3.49892	Reactive groups: 0

Topological Properties
Globularity: 0.0243262	Sterimol/B1: 2.92876	Sterimol/B2: 3.60989	Sterimol/B3: 4.10029
Sterimol/B4: 7.74216	Sterimol/L: 21.9535

Surface and Volume Properties
Accessible surface: 701.868	Positive charged surface: 494.826	Negative charged surface: 207.042	Volume: 368.375
Hydrophobic surface: 590.857	Hydrophilic surface: 111.011

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.