MMsINC Database Search


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

MMsINC code: MMs02655471

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)CCc1ccccc1

InChI:

InChI=1/C14H14N2O/c17-14(16-13-8-10-15-11-9-13)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8903 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.04012	SlogP: 2.65287	Reactive groups: 0

Topological Properties
Globularity: 0.0444536	Sterimol/B1: 2.72394	Sterimol/B2: 3.45334	Sterimol/B3: 3.55861
Sterimol/B4: 3.97015	Sterimol/L: 15.8583

Surface and Volume Properties
Accessible surface: 470.732	Positive charged surface: 313.159	Negative charged surface: 157.573	Volume: 231.375
Hydrophobic surface: 411.482	Hydrophilic surface: 59.25

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.