MMsINC Database Search


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

MMsINC code: MMs00756148

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

InChI=1/C18H19N3O3/c22-18(14-15-4-2-1-3-5-15)20-12-10-19(11-13-20)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.637 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.14731	SlogP: 2.48607	Reactive groups: 0

Topological Properties
Globularity: 0.0668263	Sterimol/B1: 2.84134	Sterimol/B2: 2.91044	Sterimol/B3: 4.80811
Sterimol/B4: 4.89106	Sterimol/L: 18.952

Surface and Volume Properties
Accessible surface: 571.969	Positive charged surface: 328.815	Negative charged surface: 243.154	Volume: 308.5
Hydrophobic surface: 452.44	Hydrophilic surface: 119.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.