MMsINC Database Search


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

MMsINC code: MMs00692296

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C21H19NO2/c1-24-18-13-11-16(12-14-18)15-21(23)22-20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.487 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.8931	SlogP: 4.54337	Reactive groups: 0

Topological Properties
Globularity: 0.0625068	Sterimol/B1: 2.33691	Sterimol/B2: 5.15559	Sterimol/B3: 5.20807
Sterimol/B4: 6.26884	Sterimol/L: 17.6169

Surface and Volume Properties
Accessible surface: 598.635	Positive charged surface: 370.546	Negative charged surface: 223.83	Volume: 320.75
Hydrophobic surface: 564.426	Hydrophilic surface: 34.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.