MMsINC Database Search


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

MMsINC code: MMs00484997

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)CCCCN

InChI:

InChI=1/C21H26N2O4/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9731 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.08057	SlogP: 3.6866	Reactive groups: 0

Topological Properties
Globularity: 0.0443389	Sterimol/B1: 3.20585	Sterimol/B2: 3.91091	Sterimol/B3: 4.43514
Sterimol/B4: 8.63866	Sterimol/L: 20.5203

Surface and Volume Properties
Accessible surface: 721.226	Positive charged surface: 471.06	Negative charged surface: 250.166	Volume: 371.875
Hydrophobic surface: 562.948	Hydrophilic surface: 158.278

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00484998
BACHEM-ZINC04899533