MMsINC Database Search


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

MMsINC code: MMs00748699

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1ccc(OC)cc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccc([N+](=O)[O-])
cc1

InChI:

InChI=1/C23H19N3O4/c1-29-18-12-13-20(30-2)19(14-18)23-24-21(15-6-4-3-5-7-15)22(25-23)16-8-10-17(11-9-16)26(27)28/h3-14H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.584 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -8.35611	SlogP: 5.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0326116	Sterimol/B1: 2.9777	Sterimol/B2: 3.23675	Sterimol/B3: 3.60292
Sterimol/B4: 9.18433	Sterimol/L: 17.1445

Surface and Volume Properties
Accessible surface: 668.061	Positive charged surface: 410.2	Negative charged surface: 257.861	Volume: 376.25
Hydrophobic surface: 555.858	Hydrophilic surface: 112.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.