MMsINC Database Search


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

MMsINC code: MMs02194040

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

OCCn1c2[n+](cc1-c1ccccc1)cccc2

InChI:

InChI=1/C15H15N2O/c18-11-10-17-14(13-6-2-1-3-7-13)12-16-9-5-4-8-15(16)17/h1-9,12,18H,10-11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8718 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -3.66955	SlogP: 2.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0353675	Sterimol/B1: 2.78408	Sterimol/B2: 2.92851	Sterimol/B3: 3.7633
Sterimol/B4: 6.5803	Sterimol/L: 13.7495

Surface and Volume Properties
Accessible surface: 465.075	Positive charged surface: 311.924	Negative charged surface: 153.151	Volume: 241
Hydrophobic surface: 355.187	Hydrophilic surface: 109.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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.