MMsINC Database Search


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

MMsINC code: MMs00431674

Type: Neutral
Formula: C₁₉H₂₀NO₂+

SMILES:

O(CC)c1cc(ccc1OCC#C)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C19H20NO2/c1-4-14-22-18-12-10-16(15-19(18)21-5-2)9-11-17-8-6-7-13-20(17)3/h1,6-13,15H,5,14H2,2-3H3/q+1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.338 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -3.74318	SlogP: 3.45141	Reactive groups: 0

Topological Properties
Globularity: 0.0090288	Sterimol/B1: 2.42226	Sterimol/B2: 2.45196	Sterimol/B3: 2.53737
Sterimol/B4: 8.89574	Sterimol/L: 18.2129

Surface and Volume Properties
Accessible surface: 608.785	Positive charged surface: 375.641	Negative charged surface: 233.144	Volume: 311.625
Hydrophobic surface: 497.178	Hydrophilic surface: 111.607

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