MMsINC Database Search


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

MMsINC code: MMs00474556

Type: Neutral
Formula: C₂₂H₃₀N₂O₄

SMILES:

O(C)c1c(OC)c2cc([nH]c2cc1OC)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C22H30N2O4/c1-21(2)9-13-10-22(3,11-21)12-24(13)20(25)16-7-14-15(23-16)8-17(26-4)19(28-6)18(14)27-5/h7-8,13,23H,9-12H2,1-6H3/t13-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.033 kcal/mol

Physical Properties
Molecular Weight: 386.492 g/mol	logS: -4.43228	SlogP: 4.2345	Reactive groups: 0

Topological Properties
Globularity: 0.114513	Sterimol/B1: 2.13724	Sterimol/B2: 5.07487	Sterimol/B3: 6.26574
Sterimol/B4: 6.39778	Sterimol/L: 16.8554

Surface and Volume Properties
Accessible surface: 654.92	Positive charged surface: 505.907	Negative charged surface: 144.778	Volume: 380.5
Hydrophobic surface: 546.547	Hydrophilic surface: 108.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.