MMsINC Database Search


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

MMsINC code: MMs01926653

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccccc1N(CC1=CC(=O)Nc2c1cccc2)C(=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.765 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.5765	SlogP: 3.7199	Reactive groups: 0

Topological Properties
Globularity: 0.243395	Sterimol/B1: 2.35549	Sterimol/B2: 3.0502	Sterimol/B3: 5.71647
Sterimol/B4: 8.83543	Sterimol/L: 13.2002

Surface and Volume Properties
Accessible surface: 553.09	Positive charged surface: 353.939	Negative charged surface: 199.151	Volume: 342.5
Hydrophobic surface: 432.453	Hydrophilic surface: 120.637

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.