MMsINC Database Search


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

MMsINC code: MMs00371495

Type: Ionized
Formula: C₁₃H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(NC2CCCCC2)cc1

InChI:

InChI=1/C13H18N2O2/c14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8262 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.60321	SlogP: 1.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0637672	Sterimol/B1: 2.69798	Sterimol/B2: 3.05882	Sterimol/B3: 3.66531
Sterimol/B4: 6.01964	Sterimol/L: 14.6676

Surface and Volume Properties
Accessible surface: 458.807	Positive charged surface: 303.684	Negative charged surface: 155.124	Volume: 232.75
Hydrophobic surface: 308.869	Hydrophilic surface: 149.938

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

Parent related molecule:

MMs00371494
ASINEX-ZINC04798252