MMsINC Database Search


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

MMsINC code: MMs01477511

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)N(CC)C1CCCCC1)=O

InChI:

InChI=1/C20H25N3O5/c1-2-22(14-8-4-3-5-9-14)17(24)13-28-18(25)12-23-20(27)16-11-7-6-10-15(16)19(26)21-23/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8424 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.10501	SlogP: 1.5116	Reactive groups: 1

Topological Properties
Globularity: 0.0579794	Sterimol/B1: 2.3246	Sterimol/B2: 3.2648	Sterimol/B3: 4.76165
Sterimol/B4: 7.09562	Sterimol/L: 20.0204

Surface and Volume Properties
Accessible surface: 656.58	Positive charged surface: 436.741	Negative charged surface: 219.839	Volume: 364
Hydrophobic surface: 478.239	Hydrophilic surface: 178.341

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