MMsINC Database Search


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

MMsINC code: MMs03946167

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2[n+](c1)cccc2C

InChI:

InChI=1/C15H14N2O/c1-11-4-3-9-17-10-14(16-15(11)17)12-5-7-13(18-2)8-6-12/h3-10H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3233 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -4.18893	SlogP: 2.73742	Reactive groups: 0

Topological Properties
Globularity: 0.00668131	Sterimol/B1: 1.969	Sterimol/B2: 2.37681	Sterimol/B3: 2.51223
Sterimol/B4: 6.79798	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 472.271	Positive charged surface: 332.709	Negative charged surface: 139.562	Volume: 243.5
Hydrophobic surface: 399.46	Hydrophilic surface: 72.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.