MMsINC Database Search


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

MMsINC code: MMs00165736

Type: Ionized
Formula: C₁₃H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(N2CCC(CC2)C)cc1

InChI:

InChI=1/C13H18N2O2/c1-9-4-6-15(7-5-9)12-3-2-10(13(16)17)8-11(12)14/h2-3,8-9H,4-7,14H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9925 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.53239	SlogP: 0.8686	Reactive groups: 0

Topological Properties
Globularity: 0.0832165	Sterimol/B1: 2.87757	Sterimol/B2: 3.9799	Sterimol/B3: 4.02612
Sterimol/B4: 4.1423	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 450.089	Positive charged surface: 296.763	Negative charged surface: 153.326	Volume: 233
Hydrophobic surface: 290.995	Hydrophilic surface: 159.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00165735
ASINEX-ZINC00793218