MMsINC Database Search


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

MMsINC code: MMs01238259

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=C(\C(=O)NC1CCCCC1)/C#N

InChI:

InChI=1/C17H20N2O2/c1-21-16-9-5-6-13(11-16)10-14(12-18)17(20)19-15-7-3-2-4-8-15/h5-6,9-11,15H,2-4,7-8H2,1H3,(H,19,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0775 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.94531	SlogP: 3.05108	Reactive groups: 0

Topological Properties
Globularity: 0.0436339	Sterimol/B1: 2.54277	Sterimol/B2: 3.50056	Sterimol/B3: 4.11523
Sterimol/B4: 6.67223	Sterimol/L: 16.9638

Surface and Volume Properties
Accessible surface: 553.424	Positive charged surface: 378.408	Negative charged surface: 175.016	Volume: 289
Hydrophobic surface: 453.483	Hydrophilic surface: 99.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.