MMsINC Database Search


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

MMsINC code: MMs00169949

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC(C)(C)C

InChI:

InChI=1/C17H18N2O2/c1-17(2,3)18-14(20)10-19-13-9-5-7-11-6-4-8-12(15(11)13)16(19)21/h4-9H,10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8431 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.63546	SlogP: 2.7147	Reactive groups: 0

Topological Properties
Globularity: 0.087005	Sterimol/B1: 2.46905	Sterimol/B2: 3.39485	Sterimol/B3: 4.83773
Sterimol/B4: 6.55065	Sterimol/L: 14.8487

Surface and Volume Properties
Accessible surface: 520.372	Positive charged surface: 313.719	Negative charged surface: 195.839	Volume: 277.25
Hydrophobic surface: 396.408	Hydrophilic surface: 123.964

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.