MMsINC Database Search


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

MMsINC code: MMs01665577

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccc(cc1)C(=O)C)CCCCC

InChI:

InChI=1/C22H23N3O3/c1-3-4-7-14-25-22(28)19-9-6-5-8-18(19)20(24-25)21(27)23-17-12-10-16(11-13-17)15(2)26/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.279 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.95358	SlogP: 3.878	Reactive groups: 0

Topological Properties
Globularity: 0.0302378	Sterimol/B1: 2.13326	Sterimol/B2: 2.59699	Sterimol/B3: 3.73334
Sterimol/B4: 12.0739	Sterimol/L: 17.895

Surface and Volume Properties
Accessible surface: 676.512	Positive charged surface: 420.411	Negative charged surface: 256.101	Volume: 367.25
Hydrophobic surface: 540.512	Hydrophilic surface: 136

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.