MMsINC Database Search


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

MMsINC code: MMs01550721

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)c1ccccc1C)cccc2

InChI:

InChI=1/C19H18N2O2/c1-13-7-3-6-10-18(13)21(14(2)22)12-16-11-15-8-4-5-9-17(15)20-19(16)23/h3-11H,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8707 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.28305	SlogP: 3.38362	Reactive groups: 0

Topological Properties
Globularity: 0.120834	Sterimol/B1: 2.51448	Sterimol/B2: 3.65871	Sterimol/B3: 5.49841
Sterimol/B4: 5.75292	Sterimol/L: 14.8063

Surface and Volume Properties
Accessible surface: 531.93	Positive charged surface: 316.705	Negative charged surface: 215.225	Volume: 306
Hydrophobic surface: 453.203	Hydrophilic surface: 78.727

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.