MMsINC Database Search


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

MMsINC code: MMs01216759

Type: Neutral
Formula: C₂₅H₃₄N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2ccc(cc2)CCCC)CC)C)c1C)C

InChI:

InChI=1/C25H34N2O4/c1-8-10-11-19-12-14-20(15-13-19)24(29)27(9-2)18(5)23(28)21-16(3)22(25(30)31-7)26(6)17(21)4/h12-15,18H,8-11H2,1-7H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.702 kcal/mol

Physical Properties
Molecular Weight: 426.557 g/mol	logS: -5.54401	SlogP: 4.86381	Reactive groups: 0

Topological Properties
Globularity: 0.144038	Sterimol/B1: 3.53887	Sterimol/B2: 4.93798	Sterimol/B3: 5.87214
Sterimol/B4: 9.79309	Sterimol/L: 14.5376

Surface and Volume Properties
Accessible surface: 716.453	Positive charged surface: 501.613	Negative charged surface: 214.84	Volume: 439.25
Hydrophobic surface: 575.183	Hydrophilic surface: 141.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.