MMsINC Database Search


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

MMsINC code: MMs00062617

Type: Ionized
Formula: C₁₂H₁₅N₂O₂+

SMILES:

O(C(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7097 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -1.78495	SlogP: 0.49387	Reactive groups: 0

Topological Properties
Globularity: 0.0894687	Sterimol/B1: 2.46429	Sterimol/B2: 3.47151	Sterimol/B3: 4.1219
Sterimol/B4: 5.76955	Sterimol/L: 13.1282

Surface and Volume Properties
Accessible surface: 442.925	Positive charged surface: 315.236	Negative charged surface: 124.041	Volume: 219.75
Hydrophobic surface: 312.242	Hydrophilic surface: 130.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs00062616
ASINEX-ZINC00040721