MMsINC Database Search


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

MMsINC code: MMs01616477

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C17H19NO2/c1-3-13-5-4-6-15(11-13)18-17(19)12-14-7-9-16(20-2)10-8-14/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.646 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.45586	SlogP: 3.43874	Reactive groups: 0

Topological Properties
Globularity: 0.0430088	Sterimol/B1: 3.08538	Sterimol/B2: 3.85577	Sterimol/B3: 4.24048
Sterimol/B4: 4.97359	Sterimol/L: 18.4448

Surface and Volume Properties
Accessible surface: 554.173	Positive charged surface: 375.189	Negative charged surface: 178.984	Volume: 280.125
Hydrophobic surface: 481.032	Hydrophilic surface: 73.141

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.