MMsINC Database Search


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

MMsINC code: MMs01758254

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C1Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C23H22N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-24-19-11-7-6-10-18(19)23(26)25(22)15-16-8-4-3-5-9-16/h3-14,22,24H,15H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.317 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.88761	SlogP: 4.8324	Reactive groups: 0

Topological Properties
Globularity: 0.225964	Sterimol/B1: 2.35856	Sterimol/B2: 3.12172	Sterimol/B3: 6.16068
Sterimol/B4: 9.83984	Sterimol/L: 15.7319

Surface and Volume Properties
Accessible surface: 629.028	Positive charged surface: 417.134	Negative charged surface: 211.893	Volume: 366.5
Hydrophobic surface: 565.286	Hydrophilic surface: 63.742

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.