MMsINC Database Search


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

MMsINC code: MMs03001463

Type: Neutral
Formula: C₁₉H₁₉N₂O₂+

SMILES:

O(CC[n+]1cc2c(cccc2)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H18N2O2/c1-15(22)20-18-6-8-19(9-7-18)23-13-12-21-11-10-16-4-2-3-5-17(16)14-21/h2-11,14H,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2521 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -3.92841	SlogP: 3.4311	Reactive groups: 0

Topological Properties
Globularity: 0.0506632	Sterimol/B1: 2.47372	Sterimol/B2: 3.78831	Sterimol/B3: 4.48546
Sterimol/B4: 5.46163	Sterimol/L: 19.5728

Surface and Volume Properties
Accessible surface: 588.875	Positive charged surface: 373.571	Negative charged surface: 203.366	Volume: 307.375
Hydrophobic surface: 499.699	Hydrophilic surface: 89.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.