MMsINC Database Search


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

MMsINC code: MMs02007609

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O1CCN(CC1)c1c2c3c(cc1)C(=O)N(CCOC(=O)C(C)C)C(=O)c3ccc2

InChI:

InChI=1/C22H24N2O5/c1-14(2)22(27)29-13-10-24-20(25)16-5-3-4-15-18(23-8-11-28-12-9-23)7-6-17(19(15)16)21(24)26/h3-7,14H,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.465 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.85057	SlogP: 2.4716	Reactive groups: 0

Topological Properties
Globularity: 0.0912209	Sterimol/B1: 2.57514	Sterimol/B2: 3.03094	Sterimol/B3: 4.89581
Sterimol/B4: 8.20469	Sterimol/L: 16.7576

Surface and Volume Properties
Accessible surface: 638.335	Positive charged surface: 454.369	Negative charged surface: 175.425	Volume: 372.375
Hydrophobic surface: 502.253	Hydrophilic surface: 136.082

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.