MMsINC Database Search


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

MMsINC code: MMs00801396

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)c1c2c(n(c1)C(=O)C(CC)c1ccccc1)cccc2)C

InChI:

InChI=1/C20H19NO3/c1-3-15(14-9-5-4-6-10-14)19(22)21-13-17(20(23)24-2)16-11-7-8-12-18(16)21/h4-13,15H,3H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0606 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.88419	SlogP: 4.2619	Reactive groups: 0

Topological Properties
Globularity: 0.104102	Sterimol/B1: 2.50754	Sterimol/B2: 3.78412	Sterimol/B3: 5.98202
Sterimol/B4: 8.73219	Sterimol/L: 14.5203

Surface and Volume Properties
Accessible surface: 575.832	Positive charged surface: 344.898	Negative charged surface: 225.256	Volume: 316.875
Hydrophobic surface: 489.8	Hydrophilic surface: 86.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.