MMsINC Database Search


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

MMsINC code: MMs00636437

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC=1c2c(N(CC(C)C)C(=O)C=1C(=O)Nc1ccccc1C)cccc2

InChI:

InChI=1/C21H22N2O3/c1-13(2)12-23-17-11-7-5-9-15(17)19(24)18(21(23)26)20(25)22-16-10-6-4-8-14(16)3/h4-11,13,24H,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.696 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.68052	SlogP: 3.90542	Reactive groups: 0

Topological Properties
Globularity: 0.096532	Sterimol/B1: 2.13046	Sterimol/B2: 5.44722	Sterimol/B3: 6.03144
Sterimol/B4: 6.60492	Sterimol/L: 15.7971

Surface and Volume Properties
Accessible surface: 599.381	Positive charged surface: 356.491	Negative charged surface: 242.89	Volume: 339.75
Hydrophobic surface: 478.394	Hydrophilic surface: 120.987

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.