MMsINC Database Search


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

MMsINC code: MMs01664817

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)NCc2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C23H20N2O3/c26-20(24-15-16-7-2-1-3-8-16)13-6-14-25-22(27)18-11-4-9-17-10-5-12-19(21(17)18)23(25)28/h1-5,7-12H,6,13-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0482 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.83677	SlogP: 3.7988	Reactive groups: 0

Topological Properties
Globularity: 0.0279777	Sterimol/B1: 3.3398	Sterimol/B2: 3.56252	Sterimol/B3: 4.83959
Sterimol/B4: 4.83998	Sterimol/L: 20.6388

Surface and Volume Properties
Accessible surface: 655.37	Positive charged surface: 374.676	Negative charged surface: 269.623	Volume: 357.5
Hydrophobic surface: 545.645	Hydrophilic surface: 109.725

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.