MMsINC Database Search


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

MMsINC code: MMs00238919

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1c(cccc1C)CC)c1nccc2c1cccc2

InChI:

InChI=1/C19H18N2O/c1-3-14-9-6-7-13(2)17(14)21-19(22)18-16-10-5-4-8-15(16)11-12-20-18/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.116 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.96369	SlogP: 4.35789	Reactive groups: 0

Topological Properties
Globularity: 0.0879285	Sterimol/B1: 2.20404	Sterimol/B2: 2.56234	Sterimol/B3: 4.93222
Sterimol/B4: 7.07956	Sterimol/L: 14.5655

Surface and Volume Properties
Accessible surface: 528.331	Positive charged surface: 315.307	Negative charged surface: 202.209	Volume: 293.375
Hydrophobic surface: 479.149	Hydrophilic surface: 49.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.