MMsINC Database Search


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

MMsINC code: MMs02944946

Type: Neutral
Formula: C₂₂H₁₉N₃O₅

SMILES:

O(CCNC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O5/c26-21(16-7-6-8-17(15-16)25(28)29)24-20-12-5-4-11-19(20)22(27)23-13-14-30-18-9-2-1-3-10-18/h1-12,15H,13-14H2,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.969 kcal/mol

Physical Properties
Molecular Weight: 405.41 g/mol	logS: -6.13595	SlogP: 3.6559	Reactive groups: 0

Topological Properties
Globularity: 0.0293811	Sterimol/B1: 3.34886	Sterimol/B2: 3.62621	Sterimol/B3: 4.18224
Sterimol/B4: 7.17613	Sterimol/L: 21.8404

Surface and Volume Properties
Accessible surface: 689.494	Positive charged surface: 359.389	Negative charged surface: 330.105	Volume: 371.625
Hydrophobic surface: 545.148	Hydrophilic surface: 144.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.