MMsINC Database Search


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

MMsINC code: MMs00284258

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1)C

InChI:

InChI=1/C20H22N2O3/c1-15-8-10-17(11-9-15)19(23)22-18(20(24)21-12-13-25-2)14-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,21,24)(H,22,23)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.096 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.65941	SlogP: 2.52852	Reactive groups: 0

Topological Properties
Globularity: 0.0619596	Sterimol/B1: 3.53761	Sterimol/B2: 4.33854	Sterimol/B3: 5.08794
Sterimol/B4: 5.17306	Sterimol/L: 17.1248

Surface and Volume Properties
Accessible surface: 622.806	Positive charged surface: 418.856	Negative charged surface: 203.95	Volume: 339.5
Hydrophobic surface: 566.163	Hydrophilic surface: 56.643

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