MMsINC Database Search


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

MMsINC code: MMs01213826

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)CN(C(=O)c2ccccc2C)C2CC2)c1C)CC

InChI:

InChI=1/C23H28N2O4/c1-6-29-23(28)21-15(3)20(16(4)24(21)5)19(26)13-25(17-11-12-17)22(27)18-10-8-7-9-14(18)2/h7-10,17H,6,11-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.46 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.22352	SlogP: 3.97376	Reactive groups: 0

Topological Properties
Globularity: 0.0706366	Sterimol/B1: 3.951	Sterimol/B2: 4.29163	Sterimol/B3: 6.00826
Sterimol/B4: 6.04051	Sterimol/L: 17.1607

Surface and Volume Properties
Accessible surface: 650.348	Positive charged surface: 446.886	Negative charged surface: 203.462	Volume: 397.125
Hydrophobic surface: 514.3	Hydrophilic surface: 136.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.