MMsINC Database Search


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

MMsINC code: MMs00786116

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(C(=O)NCc1ccncc1)C)c1ccccc1C

InChI:

InChI=1/C16H18N2O2/c1-12-5-3-4-6-15(12)20-13(2)16(19)18-11-14-7-9-17-10-8-14/h3-10,13H,11H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4729 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.60527	SlogP: 2.74012	Reactive groups: 0

Topological Properties
Globularity: 0.0707221	Sterimol/B1: 1.969	Sterimol/B2: 3.68373	Sterimol/B3: 4.07328
Sterimol/B4: 6.83627	Sterimol/L: 16.1621

Surface and Volume Properties
Accessible surface: 531.675	Positive charged surface: 357.582	Negative charged surface: 174.093	Volume: 275.5
Hydrophobic surface: 450.057	Hydrophilic surface: 81.618

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.