MMsINC Database Search


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

MMsINC code: MMs02898818

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

o1c(ccc1\C=C\C(=O)NC1CCCCC1)-c1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(20-16-9-5-2-6-10-16)14-12-17-11-13-18(22-17)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,16H,2,5-6,9-10H2,(H,20,21)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0039 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.65472	SlogP: 4.4087	Reactive groups: 0

Topological Properties
Globularity: 0.0235875	Sterimol/B1: 2.91626	Sterimol/B2: 3.26477	Sterimol/B3: 3.59936
Sterimol/B4: 7.43751	Sterimol/L: 19.03

Surface and Volume Properties
Accessible surface: 583.943	Positive charged surface: 364.903	Negative charged surface: 219.04	Volume: 304.25
Hydrophobic surface: 538.229	Hydrophilic surface: 45.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.