MMsINC Database Search


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

MMsINC code: MMs00696177

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CCCC(=O)Nc1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO2/c1-14-6-8-18(9-7-14)22-10-4-5-19(21)20-17-12-15(2)11-16(3)13-17/h6-9,11-13H,4-5,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0291 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.93714	SlogP: 4.40956	Reactive groups: 0

Topological Properties
Globularity: 0.0142293	Sterimol/B1: 2.61823	Sterimol/B2: 3.31631	Sterimol/B3: 3.95368
Sterimol/B4: 5.14172	Sterimol/L: 20.5064

Surface and Volume Properties
Accessible surface: 626.427	Positive charged surface: 406.201	Negative charged surface: 220.226	Volume: 314
Hydrophobic surface: 576.524	Hydrophilic surface: 49.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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.