MMsINC Database Search


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

MMsINC code: MMs00857287

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CCn1c2c(nc1C(O)c1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O2/c1-17-11-13-19(14-12-17)27-16-15-25-21-10-6-5-9-20(21)24-23(25)22(26)18-7-3-2-4-8-18/h2-14,22,26H,15-16H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4602 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.38797	SlogP: 4.86732	Reactive groups: 0

Topological Properties
Globularity: 0.0962646	Sterimol/B1: 3.32454	Sterimol/B2: 4.70773	Sterimol/B3: 4.71791
Sterimol/B4: 7.82973	Sterimol/L: 17.3871

Surface and Volume Properties
Accessible surface: 656.621	Positive charged surface: 370.835	Negative charged surface: 285.786	Volume: 361.5
Hydrophobic surface: 596.023	Hydrophilic surface: 60.598

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

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.