MMsINC Database Search


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

MMsINC code: MMs00113383

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-13(15-6-4-3-5-7-15)18-17(19)12-14-8-10-16(20-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2415 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.73797	SlogP: 3.21057	Reactive groups: 0

Topological Properties
Globularity: 0.0662674	Sterimol/B1: 1.98361	Sterimol/B2: 3.687	Sterimol/B3: 3.81088
Sterimol/B4: 6.23774	Sterimol/L: 18.1269

Surface and Volume Properties
Accessible surface: 549.402	Positive charged surface: 354.998	Negative charged surface: 194.404	Volume: 278.75
Hydrophobic surface: 489.801	Hydrophilic surface: 59.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.