MMsINC Database Search


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

MMsINC code: MMs03637609

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)Cc1ncccc1

InChI:

InChI=1/C20H24N2O3/c1-25-18-7-5-15(6-8-18)19(14-17-4-2-3-11-21-17)22-12-9-16(10-13-22)20(23)24/h2-8,11,16,19H,9-10,12-14H2,1H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.445 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -2.33556	SlogP: 3.26607	Reactive groups: 0

Topological Properties
Globularity: 0.133936	Sterimol/B1: 3.41183	Sterimol/B2: 4.44215	Sterimol/B3: 5.62122
Sterimol/B4: 6.08307	Sterimol/L: 15.6726

Surface and Volume Properties
Accessible surface: 586.179	Positive charged surface: 412.798	Negative charged surface: 173.38	Volume: 332.875
Hydrophobic surface: 479.272	Hydrophilic surface: 106.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.