MMsINC Database Search


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

MMsINC code: MMs01523878

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H21N3O4/c1-20(16-8-4-6-14-5-2-3-7-15(14)16)18(25)23(19(26)21-20)13-17(24)22-9-11-27-12-10-22/h2-8H,9-13H2,1H3,(H,21,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.323 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.36554	SlogP: 1.7771	Reactive groups: 0

Topological Properties
Globularity: 0.105872	Sterimol/B1: 2.02301	Sterimol/B2: 4.42169	Sterimol/B3: 5.37158
Sterimol/B4: 6.55906	Sterimol/L: 16.4601

Surface and Volume Properties
Accessible surface: 596.59	Positive charged surface: 386.536	Negative charged surface: 201.149	Volume: 336.625
Hydrophobic surface: 462.973	Hydrophilic surface: 133.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.