MMsINC Database Search


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

MMsINC code: MMs00313410

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1C(C)c1ccccc1

InChI:

InChI=1/C19H19NO2/c1-14(16-10-6-3-7-11-16)17-12-18(21)20(19(17)22)13-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.819 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.94416	SlogP: 3.6318	Reactive groups: 0

Topological Properties
Globularity: 0.169287	Sterimol/B1: 2.4063	Sterimol/B2: 2.77018	Sterimol/B3: 6.00673
Sterimol/B4: 6.53066	Sterimol/L: 14.7

Surface and Volume Properties
Accessible surface: 533.167	Positive charged surface: 313.084	Negative charged surface: 220.083	Volume: 296.125
Hydrophobic surface: 448.499	Hydrophilic surface: 84.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.