MMsINC Database Search


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

MMsINC code: MMs00856420

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₄

SMILES:

Clc1ccccc1N1C(Nc2c(cccc2)C1=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C23H21ClN2O4/c1-28-19-12-14(13-20(29-2)21(19)30-3)22-25-17-10-6-4-8-15(17)23(27)26(22)18-11-7-5-9-16(18)24/h4-13,22,25H,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.669 kcal/mol

Physical Properties
Molecular Weight: 424.884 g/mol	logS: -5.72824	SlogP: 5.2324	Reactive groups: 0

Topological Properties
Globularity: 0.338285	Sterimol/B1: 2.36213	Sterimol/B2: 5.06812	Sterimol/B3: 6.49872
Sterimol/B4: 8.40277	Sterimol/L: 13.824

Surface and Volume Properties
Accessible surface: 628.7	Positive charged surface: 437.678	Negative charged surface: 191.022	Volume: 387
Hydrophobic surface: 563.524	Hydrophilic surface: 65.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.