MMsINC Database Search


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

MMsINC code: MMs02190394

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1ccc(cc1)CCC

InChI:

InChI=1/C19H18N2O/c1-2-5-14-8-10-15(11-9-14)19(22)21-17-12-16-6-3-4-7-18(16)20-13-17/h3-4,6-13H,2,5H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.831 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -5.44777	SlogP: 4.43957	Reactive groups: 0

Topological Properties
Globularity: 0.0170518	Sterimol/B1: 2.43846	Sterimol/B2: 3.47771	Sterimol/B3: 4.10091
Sterimol/B4: 4.12232	Sterimol/L: 19.3507

Surface and Volume Properties
Accessible surface: 562.987	Positive charged surface: 344.605	Negative charged surface: 212.789	Volume: 295.375
Hydrophobic surface: 483.756	Hydrophilic surface: 79.231

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.