MMsINC Database Search


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

MMsINC code: MMs00119680

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C(=O)NCc1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C17H19NO2/c1-13-8-10-14(11-9-13)12-18-17(19)16(20-2)15-6-4-3-5-7-15/h3-11,16H,12H2,1-2H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9977 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.91547	SlogP: 3.36082	Reactive groups: 0

Topological Properties
Globularity: 0.0986949	Sterimol/B1: 2.94762	Sterimol/B2: 4.32772	Sterimol/B3: 5.20747
Sterimol/B4: 5.65082	Sterimol/L: 14.6919

Surface and Volume Properties
Accessible surface: 553.418	Positive charged surface: 354.439	Negative charged surface: 198.979	Volume: 281.75
Hydrophobic surface: 513.8	Hydrophilic surface: 39.618

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.