MMsINC Database Search


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

MMsINC code: MMs00289798

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O=C1N(CCCO)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3

InChI:

InChI=1/C21H19NO3/c23-11-5-10-22-20(24)18-16-12-6-1-2-7-13(12)17(19(18)21(22)25)15-9-4-3-8-14(15)16/h1-4,6-9,16-19,23H,5,10-11H2/t16-,17+,18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0024 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -3.35812	SlogP: 2.261	Reactive groups: 0

Topological Properties
Globularity: 0.162983	Sterimol/B1: 2.32669	Sterimol/B2: 3.3063	Sterimol/B3: 4.68812
Sterimol/B4: 7.19001	Sterimol/L: 16.0068

Surface and Volume Properties
Accessible surface: 550.055	Positive charged surface: 346.34	Negative charged surface: 203.715	Volume: 315.5
Hydrophobic surface: 443.025	Hydrophilic surface: 107.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.