MMsINC Database Search


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

MMsINC code: MMs00195922

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)C2CCCCC2)cc(NC(=O)C2CCCCC2)c1

InChI:

InChI=1/C21H28N2O4/c24-19(14-7-3-1-4-8-14)22-17-11-16(21(26)27)12-18(13-17)23-20(25)15-9-5-2-6-10-15/h11-15H,1-10H2,(H,22,24)(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.93 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -5.4675	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0387438	Sterimol/B1: 3.6803	Sterimol/B2: 3.75511	Sterimol/B3: 5.17101
Sterimol/B4: 5.74139	Sterimol/L: 20.0984

Surface and Volume Properties
Accessible surface: 663.237	Positive charged surface: 482.358	Negative charged surface: 180.88	Volume: 363.375
Hydrophobic surface: 504.074	Hydrophilic surface: 159.163

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00195923
ASINEX-ZINC00857570