MMsINC Database Search


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

MMsINC code: MMs01154009

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1cc(ccc1)C(=O)NC(C)C

InChI:

InChI=1/C21H22N2O4/c1-13(2)22-21(26)17-6-4-5-15(9-17)11-23-18-10-16(14(3)24)7-8-19(18)27-12-20(23)25/h4-10,13H,11-12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9653 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.56092	SlogP: 3.2194	Reactive groups: 0

Topological Properties
Globularity: 0.141401	Sterimol/B1: 2.96747	Sterimol/B2: 5.5283	Sterimol/B3: 6.03745
Sterimol/B4: 6.37443	Sterimol/L: 15.0179

Surface and Volume Properties
Accessible surface: 621.067	Positive charged surface: 385.101	Negative charged surface: 235.966	Volume: 353.5
Hydrophobic surface: 457.284	Hydrophilic surface: 163.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.