MMsINC Database Search


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

MMsINC code: MMs02687432

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C(N(CC=C)CC=C)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C17H22N2O2/c1-5-10-19(11-6-2)17(21)14-8-7-9-15(12-14)18-16(20)13(3)4/h5-9,12-13H,1-2,10-11H2,3-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6842 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.03047	SlogP: 3.0953	Reactive groups: 0

Topological Properties
Globularity: 0.0539446	Sterimol/B1: 2.47457	Sterimol/B2: 3.84558	Sterimol/B3: 4.5978
Sterimol/B4: 7.31989	Sterimol/L: 15.3121

Surface and Volume Properties
Accessible surface: 568.527	Positive charged surface: 345.828	Negative charged surface: 222.699	Volume: 299.125
Hydrophobic surface: 362.38	Hydrophilic surface: 206.147

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.