MMsINC Database Search


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

MMsINC code: MMs02537947

Type: Neutral
Formula: C₂₅H₃₀N₂O₅

SMILES:

O1c2c(ccc(O)c2CN2CCN(CC2)CC)C(=O)C(c2cc(OC)c(OC)cc2)=C1C

InChI:

InChI=1/C25H30N2O5/c1-5-26-10-12-27(13-11-26)15-19-20(28)8-7-18-24(29)23(16(2)32-25(18)19)17-6-9-21(30-3)22(14-17)31-4/h6-9,14,28H,5,10-13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.101 kcal/mol

Physical Properties
Molecular Weight: 438.524 g/mol	logS: -4.54964	SlogP: 3.8196	Reactive groups: 1

Topological Properties
Globularity: 0.0672217	Sterimol/B1: 2.25498	Sterimol/B2: 3.33996	Sterimol/B3: 4.60948
Sterimol/B4: 10.4077	Sterimol/L: 17.3846

Surface and Volume Properties
Accessible surface: 725.393	Positive charged surface: 559.882	Negative charged surface: 165.511	Volume: 425.75
Hydrophobic surface: 607.343	Hydrophilic surface: 118.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs02537948
NIH-ZINC06498899