MMsINC Database Search


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

MMsINC code: MMs01988173

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)c1ccc(cc1OC)\C=C(\C(=O)NCC=C)/C#N

InChI:

InChI=1/C23H22N2O4/c1-5-10-25-22(26)19(14-24)12-17-7-9-20(21(13-17)28-4)29-23(27)18-8-6-15(2)16(3)11-18/h5-9,11-13H,1,10H2,2-4H3,(H,25,26)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.315 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.0323	SlogP: 3.74042	Reactive groups: 0

Topological Properties
Globularity: 0.0435797	Sterimol/B1: 3.34104	Sterimol/B2: 3.38268	Sterimol/B3: 4.67201
Sterimol/B4: 7.13614	Sterimol/L: 22.0284

Surface and Volume Properties
Accessible surface: 716.323	Positive charged surface: 430.151	Negative charged surface: 286.172	Volume: 383
Hydrophobic surface: 528.26	Hydrophilic surface: 188.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.