MMsINC Database Search


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

MMsINC code: MMs02627382

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(N(Cc1ccccc1)c1ncccc1)C

InChI:

InChI=1/C14H14N2O/c1-12(17)16(14-9-5-6-10-15-14)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5188 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.30936	SlogP: 2.9011	Reactive groups: 0

Topological Properties
Globularity: 0.175037	Sterimol/B1: 2.38153	Sterimol/B2: 2.43185	Sterimol/B3: 4.89824
Sterimol/B4: 6.91864	Sterimol/L: 12.154

Surface and Volume Properties
Accessible surface: 450.074	Positive charged surface: 277.35	Negative charged surface: 172.724	Volume: 231.125
Hydrophobic surface: 410.523	Hydrophilic surface: 39.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.