MMsINC Database Search


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

MMsINC code: MMs02584980

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)/CC

InChI:

InChI=1/C23H22N2O2/c1-2-21(17-13-15-20(26)16-14-17)24-25-23(27)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,22,26H,2H2,1H3,(H,25,27)/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.038 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.38806	SlogP: 4.4546	Reactive groups: 0

Topological Properties
Globularity: 0.124201	Sterimol/B1: 1.969	Sterimol/B2: 3.99392	Sterimol/B3: 7.05297
Sterimol/B4: 7.22109	Sterimol/L: 16.8683

Surface and Volume Properties
Accessible surface: 653.673	Positive charged surface: 369.583	Negative charged surface: 284.09	Volume: 362.625
Hydrophobic surface: 544.195	Hydrophilic surface: 109.478

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.