MMsINC Database Search


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

MMsINC code: MMs00090356

Type: Ionized
Formula: C₁₇H₁₉N₂O₃+

SMILES:

O1CCc2c(cccc2)C1C[NH2+]Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c20-19(21)15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-22-17/h1-8,17-18H,9-12H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1187 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.98563	SlogP: 2.33407	Reactive groups: 0

Topological Properties
Globularity: 0.0399983	Sterimol/B1: 3.09336	Sterimol/B2: 3.559	Sterimol/B3: 3.71935
Sterimol/B4: 5.57538	Sterimol/L: 17.9342

Surface and Volume Properties
Accessible surface: 556.024	Positive charged surface: 337.399	Negative charged surface: 218.625	Volume: 292.25
Hydrophobic surface: 444.781	Hydrophilic surface: 111.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00090355
ASINEX-ZINC00196874