MMsINC Database Search


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

MMsINC code: MMs00185139

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C22H21NO4/c1-25-18-11-15(12-19(26-2)21(18)27-3)22(24)23-17-10-9-14-8-7-13-5-4-6-16(17)20(13)14/h4-6,9-12H,7-8H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.519 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.22969	SlogP: 4.21644	Reactive groups: 0

Topological Properties
Globularity: 0.0281987	Sterimol/B1: 2.09693	Sterimol/B2: 2.35059	Sterimol/B3: 3.91982
Sterimol/B4: 9.25174	Sterimol/L: 17.6723

Surface and Volume Properties
Accessible surface: 632.753	Positive charged surface: 457.128	Negative charged surface: 166.273	Volume: 348.125
Hydrophobic surface: 580.911	Hydrophilic surface: 51.842

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.