MMsINC Database Search


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

MMsINC code: MMs01746383

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)C1CCC1

InChI:

InChI=1/C16H18N2O/c19-16(11-4-3-5-11)18-9-8-15-13(10-18)12-6-1-2-7-14(12)17-15/h1-2,6-7,11,17H,3-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6297 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.87579	SlogP: 3.11907	Reactive groups: 0

Topological Properties
Globularity: 0.0515866	Sterimol/B1: 2.41979	Sterimol/B2: 3.33148	Sterimol/B3: 3.37941
Sterimol/B4: 6.19138	Sterimol/L: 15.5789

Surface and Volume Properties
Accessible surface: 484.841	Positive charged surface: 210.796	Negative charged surface: 115.995	Volume: 258.375
Hydrophobic surface: 425.484	Hydrophilic surface: 59.357

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: no related molecules available.