MMsINC Database Search


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

MMsINC code: MMs01393521

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O1CCCC1C(=O)N1CCN(CC1)C(=O)c1oc(cc1)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H24N2O5/c1-15(25)16-4-6-17(7-5-16)18-8-9-20(29-18)22(27)24-12-10-23(11-13-24)21(26)19-3-2-14-28-19/h4-9,19H,2-3,10-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.917 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.79448	SlogP: 2.6126	Reactive groups: 0

Topological Properties
Globularity: 0.033001	Sterimol/B1: 3.21925	Sterimol/B2: 3.28927	Sterimol/B3: 3.42163
Sterimol/B4: 8.97821	Sterimol/L: 16.7488

Surface and Volume Properties
Accessible surface: 663.292	Positive charged surface: 431.01	Negative charged surface: 232.283	Volume: 375.875
Hydrophobic surface: 541.168	Hydrophilic surface: 122.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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.