MMsINC Database Search


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

MMsINC code: MMs00315139

Type: Neutral
Formula: C₂₃H₂₅N₃O₅

SMILES:

O=C1N(CCCC(=O)N2CCN(CC2)C(OCC)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C23H25N3O5/c1-2-31-23(30)25-14-12-24(13-15-25)19(27)10-5-11-26-21(28)17-8-3-6-16-7-4-9-18(20(16)17)22(26)29/h3-4,6-9H,2,5,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2929 kcal/mol

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -4.58233	SlogP: 2.5167	Reactive groups: 0

Topological Properties
Globularity: 0.046637	Sterimol/B1: 2.0202	Sterimol/B2: 4.90277	Sterimol/B3: 4.91406
Sterimol/B4: 6.36987	Sterimol/L: 22.3281

Surface and Volume Properties
Accessible surface: 705.992	Positive charged surface: 480.755	Negative charged surface: 215.769	Volume: 396
Hydrophobic surface: 558.733	Hydrophilic surface: 147.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.