MMsINC Database Search


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

MMsINC code: MMs00084263

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NC)N1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C16H16N2O/c1-17-16(19)18-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0839 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.36496	SlogP: 3.26264	Reactive groups: 0

Topological Properties
Globularity: 0.21491	Sterimol/B1: 2.26442	Sterimol/B2: 2.64937	Sterimol/B3: 4.8814
Sterimol/B4: 8.23546	Sterimol/L: 11.6262

Surface and Volume Properties
Accessible surface: 465.879	Positive charged surface: 307.416	Negative charged surface: 158.463	Volume: 251.75
Hydrophobic surface: 438.009	Hydrophilic surface: 27.87

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.