MMsINC Database Search


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

MMsINC code: MMs02006804

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCc1cc2c(nc1O)cc(OC)cc2

InChI:

InChI=1/C21H22N2O4/c1-26-17-6-3-14(4-7-17)11-20(24)22-10-9-16-12-15-5-8-18(27-2)13-19(15)23-21(16)25/h3-8,12-13H,9-11H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4596 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.06046	SlogP: 2.85894	Reactive groups: 0

Topological Properties
Globularity: 0.0454641	Sterimol/B1: 2.17494	Sterimol/B2: 3.30441	Sterimol/B3: 4.18415
Sterimol/B4: 7.08724	Sterimol/L: 21.8797

Surface and Volume Properties
Accessible surface: 672.74	Positive charged surface: 466.236	Negative charged surface: 201.62	Volume: 352.875
Hydrophobic surface: 535.671	Hydrophilic surface: 137.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.