MMsINC Database Search


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

MMsINC code: MMs01287116

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2cc(cc(c2)C)C)c1C

InChI:

InChI=1/C19H18N2O2/c1-12-9-13(2)11-16(10-12)20-19(22)17-14(3)23-21-18(17)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7032 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.65763	SlogP: 4.51916	Reactive groups: 0

Topological Properties
Globularity: 0.116415	Sterimol/B1: 2.42585	Sterimol/B2: 5.72361	Sterimol/B3: 5.76511
Sterimol/B4: 6.38577	Sterimol/L: 14.5673

Surface and Volume Properties
Accessible surface: 566.827	Positive charged surface: 307.528	Negative charged surface: 259.299	Volume: 305.375
Hydrophobic surface: 504.663	Hydrophilic surface: 62.164

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.