MMsINC Database Search


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

MMsINC code: MMs00348884

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1cccnc1

InChI:

InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,16-17,21,24H,9-12H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5339 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.0672	SlogP: 0.7105	Reactive groups: 0

Topological Properties
Globularity: 0.103175	Sterimol/B1: 3.06192	Sterimol/B2: 3.6126	Sterimol/B3: 5.24667
Sterimol/B4: 8.67785	Sterimol/L: 18.337

Surface and Volume Properties
Accessible surface: 638.264	Positive charged surface: 405.257	Negative charged surface: 233.007	Volume: 348.625
Hydrophobic surface: 460.39	Hydrophilic surface: 177.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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