MMsINC Database Search


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

MMsINC code: MMs00606553

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCc1ccccc1

InChI:

InChI=1/C17H19NO2/c1-20-16-10-7-15(8-11-16)13-18-17(19)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1352 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.29268	SlogP: 3.21057	Reactive groups: 0

Topological Properties
Globularity: 0.0603627	Sterimol/B1: 2.42984	Sterimol/B2: 3.42479	Sterimol/B3: 3.98204
Sterimol/B4: 5.67144	Sterimol/L: 18.3141

Surface and Volume Properties
Accessible surface: 561.359	Positive charged surface: 368.57	Negative charged surface: 192.79	Volume: 279.75
Hydrophobic surface: 498.313	Hydrophilic surface: 63.046

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.