MMsINC Database Search


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

MMsINC code: MMs00124201

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NCCc1ccccc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7668 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.10224	SlogP: 2.05407	Reactive groups: 0

Topological Properties
Globularity: 0.0575284	Sterimol/B1: 3.43729	Sterimol/B2: 3.617	Sterimol/B3: 3.621
Sterimol/B4: 4.30018	Sterimol/L: 15.9611

Surface and Volume Properties
Accessible surface: 475.828	Positive charged surface: 306.914	Negative charged surface: 168.915	Volume: 232.125
Hydrophobic surface: 414.272	Hydrophilic surface: 61.556

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.