MMsINC Database Search


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

MMsINC code: MMs02023421

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C(=O)N1CCCCC1C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H20N2O2/c1-11-7-5-6-10-19(11)17(21)16(20)15-12(2)18-14-9-4-3-8-13(14)15/h3-4,8-9,11,18H,5-7,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.587 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.44102	SlogP: 3.06002	Reactive groups: 0

Topological Properties
Globularity: 0.124918	Sterimol/B1: 2.39456	Sterimol/B2: 3.55893	Sterimol/B3: 4.30448
Sterimol/B4: 7.49289	Sterimol/L: 14.9741

Surface and Volume Properties
Accessible surface: 519.829	Positive charged surface: 336.964	Negative charged surface: 178.617	Volume: 282
Hydrophobic surface: 442.537	Hydrophilic surface: 77.292

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.