MMsINC Database Search


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

MMsINC code: MMs01943005

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CN(C(=O)c1[nH]c2cc(OC)ccc2c1)CC=C

InChI:

InChI=1/C22H24N2O4/c1-5-10-24(14-15-6-9-20(27-3)21(11-15)28-4)22(25)19-12-16-7-8-17(26-2)13-18(16)23-19/h5-9,11-13,23H,1,10,14H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.282 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.28311	SlogP: 4.2885	Reactive groups: 0

Topological Properties
Globularity: 0.127279	Sterimol/B1: 3.41164	Sterimol/B2: 4.98683	Sterimol/B3: 5.78003
Sterimol/B4: 7.25071	Sterimol/L: 18.3536

Surface and Volume Properties
Accessible surface: 668.894	Positive charged surface: 468.556	Negative charged surface: 194.967	Volume: 374.875
Hydrophobic surface: 559.758	Hydrophilic surface: 109.136

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.