MMsINC Database Search


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

MMsINC code: MMs00216635

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1cc(NC(=O)C=2C(=O)N(C3=C(CCCC3)C=2O)CC(C)C)ccc1

InChI:

InChI=1/C21H26N2O4/c1-13(2)12-23-17-10-5-4-9-16(17)19(24)18(21(23)26)20(25)22-14-7-6-8-15(11-14)27-3/h6-8,11,13,24H,4-5,9-10,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2366 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.98364	SlogP: 3.7721	Reactive groups: 0

Topological Properties
Globularity: 0.0691568	Sterimol/B1: 2.80688	Sterimol/B2: 2.90708	Sterimol/B3: 4.99027
Sterimol/B4: 8.30864	Sterimol/L: 17.4297

Surface and Volume Properties
Accessible surface: 631.779	Positive charged surface: 438.926	Negative charged surface: 192.853	Volume: 358.375
Hydrophobic surface: 497.05	Hydrophilic surface: 134.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.