MMsINC Database Search


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

MMsINC code: MMs00593308

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1CC(CC(=O)C1=CNc1ccncc1)(C)C

InChI:

InChI=1/C14H16N2O2/c1-14(2)7-12(17)11(13(18)8-14)9-16-10-3-5-15-6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9499 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.01295	SlogP: 2.3356	Reactive groups: 1

Topological Properties
Globularity: 0.0555432	Sterimol/B1: 2.02734	Sterimol/B2: 3.70836	Sterimol/B3: 4.35923
Sterimol/B4: 4.82164	Sterimol/L: 14.5093

Surface and Volume Properties
Accessible surface: 465.831	Positive charged surface: 294.381	Negative charged surface: 171.45	Volume: 239.875
Hydrophobic surface: 344.193	Hydrophilic surface: 121.638

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.