MMsINC Database Search


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

MMsINC code: MMs01540096

Type: Neutral
Formula: C₂₀H₂₇N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)NC1(CCC)CCC

InChI:

InChI=1/C20H27N3O5/c1-4-11-20(12-5-2)18(26)23(19(27)22-20)13-16(24)21-15-9-7-14(8-10-15)17(25)28-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,21,24)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0914 kcal/mol

Physical Properties
Molecular Weight: 389.452 g/mol	logS: -4.82826	SlogP: 2.6926	Reactive groups: 0

Topological Properties
Globularity: 0.0349749	Sterimol/B1: 2.76304	Sterimol/B2: 4.80299	Sterimol/B3: 4.99632
Sterimol/B4: 6.47069	Sterimol/L: 19.9442

Surface and Volume Properties
Accessible surface: 697.389	Positive charged surface: 462.276	Negative charged surface: 235.112	Volume: 375.75
Hydrophobic surface: 471.904	Hydrophilic surface: 225.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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.