MMsINC Database Search


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

MMsINC code: MMs01377731

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(Nc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C22H21N3O4/c1-15(22(26)24-20-14-19(25(27)28)12-13-21(20)29-2)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,23H,1-2H3,(H,24,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.732 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -6.77197	SlogP: 4.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0273206	Sterimol/B1: 2.4683	Sterimol/B2: 3.73237	Sterimol/B3: 4.51232
Sterimol/B4: 7.58017	Sterimol/L: 20.4163

Surface and Volume Properties
Accessible surface: 673.395	Positive charged surface: 360.847	Negative charged surface: 301.262	Volume: 368.625
Hydrophobic surface: 523.038	Hydrophilic surface: 150.357

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