MMsINC Database Search


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

MMsINC code: MMs01803051

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)NCCCC

InChI:

InChI=1/C22H25N3O2/c1-3-4-14-23-20(26)13-15-25-22(27)19-8-6-5-7-18(19)21(24-25)17-11-9-16(2)10-12-17/h5-12H,3-4,13-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5745 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.42597	SlogP: 3.50962	Reactive groups: 0

Topological Properties
Globularity: 0.0459263	Sterimol/B1: 2.22204	Sterimol/B2: 5.04695	Sterimol/B3: 5.19776
Sterimol/B4: 7.98703	Sterimol/L: 19.8266

Surface and Volume Properties
Accessible surface: 689.601	Positive charged surface: 455.672	Negative charged surface: 233.929	Volume: 368.875
Hydrophobic surface: 576.783	Hydrophilic surface: 112.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.