MMsINC Database Search


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

MMsINC code: MMs00089901

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H18N2O2/c1-12-7-13(2)9-15(8-12)20-11-16(19)18-10-14-3-5-17-6-4-14/h3-9H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1967 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.06543	SlogP: 2.66004	Reactive groups: 0

Topological Properties
Globularity: 0.0382317	Sterimol/B1: 1.969	Sterimol/B2: 3.62199	Sterimol/B3: 3.62272
Sterimol/B4: 7.0115	Sterimol/L: 17.2252

Surface and Volume Properties
Accessible surface: 557.409	Positive charged surface: 381.538	Negative charged surface: 175.871	Volume: 276.875
Hydrophobic surface: 476.422	Hydrophilic surface: 80.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.