MMsINC Database Search


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

MMsINC code: MMs01925382

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C(C)C)CC)cc(cc2)C

InChI:

InChI=1/C17H22N2O2/c1-5-19(17(21)11(2)3)10-14-9-13-8-12(4)6-7-15(13)18-16(14)20/h6-9,11H,5,10H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0072 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.50339	SlogP: 2.83502	Reactive groups: 0

Topological Properties
Globularity: 0.0684153	Sterimol/B1: 2.90825	Sterimol/B2: 3.36046	Sterimol/B3: 3.53386
Sterimol/B4: 6.86536	Sterimol/L: 14.6818

Surface and Volume Properties
Accessible surface: 532.925	Positive charged surface: 348.246	Negative charged surface: 184.679	Volume: 292
Hydrophobic surface: 396.604	Hydrophilic surface: 136.321

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.