MMsINC Database Search


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

MMsINC code: MMs00175969

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(Cc1cc(ccc1)C(=O)NCc1cccnc1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H22N2O3/c1-2-26-20-8-10-21(11-9-20)27-16-17-5-3-7-19(13-17)22(25)24-15-18-6-4-12-23-14-18/h3-14H,2,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.402 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.23664	SlogP: 4.5221	Reactive groups: 0

Topological Properties
Globularity: 0.0325454	Sterimol/B1: 3.00343	Sterimol/B2: 3.12215	Sterimol/B3: 4.7405
Sterimol/B4: 5.98937	Sterimol/L: 23.4671

Surface and Volume Properties
Accessible surface: 692.658	Positive charged surface: 448.386	Negative charged surface: 244.271	Volume: 361.875
Hydrophobic surface: 590.485	Hydrophilic surface: 102.173

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.