MMsINC Database Search


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

MMsINC code: MMs01977764

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1c2c(cccc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.654 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.66072	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0130834	Sterimol/B1: 2.6292	Sterimol/B2: 2.95384	Sterimol/B3: 4.95196
Sterimol/B4: 5.24896	Sterimol/L: 19.0449

Surface and Volume Properties
Accessible surface: 596.01	Positive charged surface: 374.543	Negative charged surface: 210.523	Volume: 318
Hydrophobic surface: 526.872	Hydrophilic surface: 69.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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.