MMsINC Database Search


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

MMsINC code: MMs00482611

Type: Ionized
Formula: C₁₈H₁₉N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)C([NH3+])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6174 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -3.55285	SlogP: 2.33067	Reactive groups: 0

Topological Properties
Globularity: 0.103631	Sterimol/B1: 3.1255	Sterimol/B2: 3.51504	Sterimol/B3: 4.19587
Sterimol/B4: 6.97463	Sterimol/L: 15.1339

Surface and Volume Properties
Accessible surface: 564.989	Positive charged surface: 355.36	Negative charged surface: 206.281	Volume: 296.375
Hydrophobic surface: 431.738	Hydrophilic surface: 133.251

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:

MMs00482610
BACHEM-ZINC01736286