MMsINC Database Search


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

MMsINC code: MMs00765107

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)CNc1nccc(c1)C

InChI:

InChI=1/C14H16N2O/c1-11-7-8-15-14(9-11)16-10-12-3-5-13(17-2)6-4-12/h3-9H,10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9161 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.52666	SlogP: 3.27712	Reactive groups: 0

Topological Properties
Globularity: 0.0614084	Sterimol/B1: 2.34597	Sterimol/B2: 2.98895	Sterimol/B3: 4.42829
Sterimol/B4: 6.05318	Sterimol/L: 16.3436

Surface and Volume Properties
Accessible surface: 483.998	Positive charged surface: 341.168	Negative charged surface: 142.83	Volume: 238.75
Hydrophobic surface: 427.106	Hydrophilic surface: 56.892

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.