MMsINC Database Search


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

MMsINC code: MMs00589274

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1ccncc1

InChI:

InChI=1/C14H14N2O/c1-10-3-4-13(9-11(10)2)16-14(17)12-5-7-15-8-6-12/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8857 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.04457	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.0244385	Sterimol/B1: 2.49684	Sterimol/B2: 2.84641	Sterimol/B3: 3.87837
Sterimol/B4: 4.36575	Sterimol/L: 14.446

Surface and Volume Properties
Accessible surface: 456.405	Positive charged surface: 294.617	Negative charged surface: 161.788	Volume: 229.75
Hydrophobic surface: 402.741	Hydrophilic surface: 53.664

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.