MMsINC Database Search


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

MMsINC code: MMs03249332

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O=C(NO)CCCCCCCCC#CC#Cc1ccccc1

InChI:

InChI=1/C19H23NO2/c21-19(20-22)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16,22H,1-4,6,8,13,17H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6561 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -6.15203	SlogP: 3.66772	Reactive groups: 0

Topological Properties
Globularity: 0.00657975	Sterimol/B1: 2.37425	Sterimol/B2: 2.37616	Sterimol/B3: 3.42712
Sterimol/B4: 5.44512	Sterimol/L: 25.2928

Surface and Volume Properties
Accessible surface: 672.584	Positive charged surface: 415.351	Negative charged surface: 204.084	Volume: 323
Hydrophobic surface: 527.647	Hydrophilic surface: 144.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.