MMsINC Database Search


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

MMsINC code: MMs03097366

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC)C(=O)\C=C(/Nc1cc2c(n(C)c(C)c2C)cc1)\C

InChI:

InChI=1/C17H22N2O2/c1-6-21-17(20)9-11(2)18-14-7-8-16-15(10-14)12(3)13(4)19(16)5/h7-10,18H,6H2,1-5H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4887 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.15322	SlogP: 4.03314	Reactive groups: 0

Topological Properties
Globularity: 0.0939851	Sterimol/B1: 2.73651	Sterimol/B2: 3.12852	Sterimol/B3: 5.23414
Sterimol/B4: 6.81805	Sterimol/L: 16.7928

Surface and Volume Properties
Accessible surface: 572.992	Positive charged surface: 389.261	Negative charged surface: 177.264	Volume: 300
Hydrophobic surface: 499.151	Hydrophilic surface: 73.841

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

MMs03097367
PUBCHEM-ZINC04187415