MMsINC Database Search


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

MMsINC code: MMs00180789

Type: Neutral
Formula: C₂₁H₃₀N₂O₄

SMILES:

O(C(=O)c1[nH]c(Cc2[nH]c(C(OCC)=O)c(C)c2CC)c(CC)c1C)CC

InChI:

InChI=1/C21H30N2O4/c1-7-14-12(5)18(20(24)26-9-3)22-16(14)11-17-15(8-2)13(6)19(23-17)21(25)27-10-4/h22-23H,7-11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0005 kcal/mol

Physical Properties
Molecular Weight: 374.481 g/mol	logS: -3.77613	SlogP: 4.02855	Reactive groups: 0

Topological Properties
Globularity: 0.0955312	Sterimol/B1: 3.17243	Sterimol/B2: 3.71862	Sterimol/B3: 4.16522
Sterimol/B4: 8.68129	Sterimol/L: 18.6454

Surface and Volume Properties
Accessible surface: 678.828	Positive charged surface: 485.733	Negative charged surface: 193.095	Volume: 380.5
Hydrophobic surface: 485.156	Hydrophilic surface: 193.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.