MMsINC Database Search


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

MMsINC code: MMs01985718

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCCC)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C16H18N2O2/c1-2-3-11-20-15-9-5-4-8-14(15)18-16(19)13-7-6-10-17-12-13/h4-10,12H,2-3,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6151 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.19131	SlogP: 3.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0209857	Sterimol/B1: 2.44199	Sterimol/B2: 2.62321	Sterimol/B3: 2.75801
Sterimol/B4: 9.13266	Sterimol/L: 16.0242

Surface and Volume Properties
Accessible surface: 539.672	Positive charged surface: 371.209	Negative charged surface: 168.462	Volume: 274
Hydrophobic surface: 464.914	Hydrophilic surface: 74.758

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.