MMsINC Database Search


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

MMsINC code: MMs01182243

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C1CC1)C(O)=O

InChI:

InChI=1/C20H24N2O5/c1-13-4-2-3-5-15(13)18(24)22-16(19(25)26)12-27-20(22)8-10-21(11-9-20)17(23)14-6-7-14/h2-5,14,16H,6-12H2,1H3,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.806 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -3.17004	SlogP: 1.64932	Reactive groups: 0

Topological Properties
Globularity: 0.157804	Sterimol/B1: 2.45961	Sterimol/B2: 2.69345	Sterimol/B3: 5.20041
Sterimol/B4: 8.05929	Sterimol/L: 14.8277

Surface and Volume Properties
Accessible surface: 574.594	Positive charged surface: 384.321	Negative charged surface: 190.273	Volume: 344.875
Hydrophobic surface: 436.928	Hydrophilic surface: 137.666

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

MMs01182244
COMGENEX-ZINC06687780