MMsINC Database Search


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

MMsINC code: MMs02345361

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C(C(N1CCCC1)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C20H23NO2/c1-16(22)23-20(18-12-6-3-7-13-18)19(21-14-8-9-15-21)17-10-4-2-5-11-17/h2-7,10-13,19-20H,8-9,14-15H2,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.009 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.99214	SlogP: 4.3189	Reactive groups: 0

Topological Properties
Globularity: 0.284603	Sterimol/B1: 2.14975	Sterimol/B2: 2.33247	Sterimol/B3: 6.29151
Sterimol/B4: 8.69796	Sterimol/L: 14.1241

Surface and Volume Properties
Accessible surface: 538.157	Positive charged surface: 357.512	Negative charged surface: 180.645	Volume: 316
Hydrophobic surface: 514.614	Hydrophilic surface: 23.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02345362
NCID-ZINC01720331