MMsINC Database Search


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

MMsINC code: MMs00883664

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCOC

InChI:

InChI=1/C21H22N2O3/c1-25-13-5-12-22-21(24)18-14-20(15-8-10-16(26-2)11-9-15)23-19-7-4-3-6-17(18)19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0601 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.90952	SlogP: 3.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0102247	Sterimol/B1: 2.40005	Sterimol/B2: 2.56778	Sterimol/B3: 5.0447
Sterimol/B4: 10.3881	Sterimol/L: 17.0565

Surface and Volume Properties
Accessible surface: 658.352	Positive charged surface: 457.419	Negative charged surface: 188.457	Volume: 348.375
Hydrophobic surface: 582.865	Hydrophilic surface: 75.487

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.