MMsINC Database Search


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

MMsINC code: MMs01350447

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

o1c2c(cc1C(=O)NC1CCCc3c1cccc3)cccc2

InChI:

InChI=1/C19H17NO2/c21-19(18-12-14-7-2-4-11-17(14)22-18)20-16-10-5-8-13-6-1-3-9-15(13)16/h1-4,6-7,9,11-12,16H,5,8,10H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8888 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.79802	SlogP: 4.33567	Reactive groups: 0

Topological Properties
Globularity: 0.0737936	Sterimol/B1: 3.50238	Sterimol/B2: 3.98739	Sterimol/B3: 4.66547
Sterimol/B4: 4.94601	Sterimol/L: 15.9848

Surface and Volume Properties
Accessible surface: 542.446	Positive charged surface: 322.017	Negative charged surface: 214.585	Volume: 286.75
Hydrophobic surface: 498.271	Hydrophilic surface: 44.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.