MMsINC Database Search


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

MMsINC code: MMs00978104

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccccc1CC)CCOC

InChI:

InChI=1/C20H22N2O3/c1-3-14-7-4-5-10-17(14)21-19(23)16-9-6-8-15-13-22(11-12-25-2)20(24)18(15)16/h4-10H,3,11-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8057 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.33574	SlogP: 3.36987	Reactive groups: 0

Topological Properties
Globularity: 0.0517536	Sterimol/B1: 3.10054	Sterimol/B2: 4.2826	Sterimol/B3: 4.34982
Sterimol/B4: 7.22857	Sterimol/L: 16.5588

Surface and Volume Properties
Accessible surface: 609.549	Positive charged surface: 434.921	Negative charged surface: 174.628	Volume: 336
Hydrophobic surface: 536.267	Hydrophilic surface: 73.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.