MMsINC Database Search


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

MMsINC code: MMs00352552

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

OC(CNc1cc(N2CCCCC2)ccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C19H23N3O3/c23-19(15-7-3-1-4-8-15)14-20-17-13-16(9-10-18(17)22(24)25)21-11-5-2-6-12-21/h1,3-4,7-10,13,19-20,23H,2,5-6,11-12,14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.717 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.21849	SlogP: 3.8261	Reactive groups: 0

Topological Properties
Globularity: 0.0674099	Sterimol/B1: 2.40416	Sterimol/B2: 3.57653	Sterimol/B3: 3.89251
Sterimol/B4: 9.72736	Sterimol/L: 15.391

Surface and Volume Properties
Accessible surface: 603.933	Positive charged surface: 366.427	Negative charged surface: 237.506	Volume: 327.875
Hydrophobic surface: 475.244	Hydrophilic surface: 128.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.