MMsINC Database Search


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

MMsINC code: MMs01180249

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)CN(Cc1nccn1C)C(=O)C(OC)c1ccccc1

InChI:

InChI=1/C22H23N3O4/c1-24-11-10-23-20(24)14-25(13-16-8-9-18-19(12-16)29-15-28-18)22(26)21(27-2)17-6-4-3-5-7-17/h3-12,21H,13-15H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.408 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -3.38861	SlogP: 4.0528	Reactive groups: 0

Topological Properties
Globularity: 0.221923	Sterimol/B1: 3.91827	Sterimol/B2: 5.23514	Sterimol/B3: 6.04325
Sterimol/B4: 6.69496	Sterimol/L: 14.7013

Surface and Volume Properties
Accessible surface: 627.692	Positive charged surface: 443.812	Negative charged surface: 183.88	Volume: 374
Hydrophobic surface: 511.773	Hydrophilic surface: 115.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.