MMsINC Database Search


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

MMsINC code: MMs02346105

Type: Neutral
Formula: C₂₁H₃₀N₂O₄

SMILES:

O(C(=O)c1[nH]c(Cc2[nH]c(C(OCC)=O)c(CC)c2C)c(C)c1CC)CC

InChI:

InChI=1/C21H30N2O4/c1-7-14-12(5)16(22-18(14)20(24)26-9-3)11-17-13(6)15(8-2)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)=37.0328 kcal/mol

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

Topological Properties
Globularity: 0.0753382	Sterimol/B1: 2.35187	Sterimol/B2: 3.67355	Sterimol/B3: 4.11245
Sterimol/B4: 10.2063	Sterimol/L: 17.7818

Surface and Volume Properties
Accessible surface: 701.457	Positive charged surface: 505.945	Negative charged surface: 195.512	Volume: 384.375
Hydrophobic surface: 506.106	Hydrophilic surface: 195.351

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.