MMsINC Database Search


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

MMsINC code: MMs02663736

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(C(=O)Nc1nccc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O2/c1-11-4-6-14(7-5-11)20-13(3)16(19)18-15-10-12(2)8-9-17-15/h4-10,13H,1-3H3,(H,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4686 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.75986	SlogP: 3.10444	Reactive groups: 0

Topological Properties
Globularity: 0.0313403	Sterimol/B1: 2.24115	Sterimol/B2: 3.09177	Sterimol/B3: 4.74272
Sterimol/B4: 4.95912	Sterimol/L: 17.9358

Surface and Volume Properties
Accessible surface: 539.691	Positive charged surface: 343.358	Negative charged surface: 196.333	Volume: 273.75
Hydrophobic surface: 461.561	Hydrophilic surface: 78.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.