MMsINC Database Search


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

MMsINC code: MMs01990458

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H24N2O3/c1-13-6-7-15(12-14(13)2)18-8-10-19(11-9-18)16(20)4-3-5-17(21)22/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.29 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.437	SlogP: 2.20694	Reactive groups: 0

Topological Properties
Globularity: 0.0505135	Sterimol/B1: 2.44612	Sterimol/B2: 4.29181	Sterimol/B3: 4.51071
Sterimol/B4: 5.02021	Sterimol/L: 18.9042

Surface and Volume Properties
Accessible surface: 580.055	Positive charged surface: 404.881	Negative charged surface: 175.173	Volume: 304.25
Hydrophobic surface: 436.154	Hydrophilic surface: 143.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990459
IFLAB-ZINC02457346