MMsINC Database Search


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

MMsINC code: MMs01543189

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H19N3O5/c1-20(2)15-9-8-14(10-16(15)21(24)25)18(23)26-12-17(22)19-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.536 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.42472	SlogP: 2.4004	Reactive groups: 0

Topological Properties
Globularity: 0.0323331	Sterimol/B1: 2.36175	Sterimol/B2: 2.41973	Sterimol/B3: 4.81572
Sterimol/B4: 6.59666	Sterimol/L: 20.3172

Surface and Volume Properties
Accessible surface: 638.962	Positive charged surface: 391.549	Negative charged surface: 247.413	Volume: 331.625
Hydrophobic surface: 475.345	Hydrophilic surface: 163.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.