MMsINC Database Search


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

MMsINC code: MMs02365886

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C1N2C(CC1CCO)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C16H18N2O2/c19-8-6-10-9-14-15-12(5-7-18(14)16(10)20)11-3-1-2-4-13(11)17-15/h1-4,10,14,17,19H,5-9H2/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3814 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.15803	SlogP: 2.09147	Reactive groups: 0

Topological Properties
Globularity: 0.0411162	Sterimol/B1: 2.95308	Sterimol/B2: 3.53958	Sterimol/B3: 4.33369
Sterimol/B4: 4.63786	Sterimol/L: 16.0227

Surface and Volume Properties
Accessible surface: 496.721	Positive charged surface: 342.377	Negative charged surface: 148.501	Volume: 261.125
Hydrophobic surface: 388.403	Hydrophilic surface: 108.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.