MMsINC Database Search


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

MMsINC code: MMs01431362

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)Nc1ccc(cc1)CC)=O)CCC2

InChI:

InChI=1/C22H21N3O4/c1-2-14-5-8-16(9-6-14)23-20(26)13-29-22(28)15-7-10-17-18(12-15)24-19-4-3-11-25(19)21(17)27/h5-10,12H,2-4,11,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0664 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.68529	SlogP: 3.32407	Reactive groups: 0

Topological Properties
Globularity: 0.0110125	Sterimol/B1: 2.37021	Sterimol/B2: 3.31673	Sterimol/B3: 3.76886
Sterimol/B4: 5.72192	Sterimol/L: 23.4581

Surface and Volume Properties
Accessible surface: 688.484	Positive charged surface: 447.577	Negative charged surface: 240.906	Volume: 367.875
Hydrophobic surface: 523.751	Hydrophilic surface: 164.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.