MMsINC Database Search


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

MMsINC code: MMs00751153

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCCN1CCCC1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H23NO2/c22-20(17-7-2-1-3-8-17)18-9-11-19(12-10-18)23-16-6-15-21-13-4-5-14-21/h1-3,7-12H,4-6,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5152 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.16011	SlogP: 3.7823	Reactive groups: 0

Topological Properties
Globularity: 0.0243651	Sterimol/B1: 2.45542	Sterimol/B2: 3.0217	Sterimol/B3: 3.65134
Sterimol/B4: 7.72564	Sterimol/L: 19.2488

Surface and Volume Properties
Accessible surface: 605.913	Positive charged surface: 411.586	Negative charged surface: 194.327	Volume: 320.125
Hydrophobic surface: 561.005	Hydrophilic surface: 44.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00751154
CHEMBRIDGE-ZINC03003243