MMsINC Database Search


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

MMsINC code: MMs00994120

Type: Neutral
Formula: C₂₁H₂₉NO₄

SMILES:

o1c2c(c(C(OCC(C)C)=O)c1C)c(CN1CCCCC1C)c(O)cc2

InChI:

InChI=1/C21H29NO4/c1-13(2)12-25-21(24)19-15(4)26-18-9-8-17(23)16(20(18)19)11-22-10-6-5-7-14(22)3/h8-9,13-14,23H,5-7,10-12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6163 kcal/mol

Physical Properties
Molecular Weight: 359.466 g/mol	logS: -4.84694	SlogP: 4.90042	Reactive groups: 0

Topological Properties
Globularity: 0.226049	Sterimol/B1: 2.14373	Sterimol/B2: 2.44027	Sterimol/B3: 6.6046
Sterimol/B4: 9.49301	Sterimol/L: 13.8836

Surface and Volume Properties
Accessible surface: 600.993	Positive charged surface: 418.42	Negative charged surface: 177.907	Volume: 360.625
Hydrophobic surface: 492.772	Hydrophilic surface: 108.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00994121
CHEMDIV-ZINC05182522